diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 24ebbe8bcc..3e8a2459f8 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -108,6 +108,19 @@ 'Br': -2575.1192984500663 }, + # corrections using orca + # auxilary basis set = def2svp/c + "LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')": { + 'H': -0.49300601006750305, + 'C': -37.715006162930635, + 'N': -54.40478678419229, + 'O': -74.82613725500103, + 'F': -99.42586178147155, + 'S': -397.4540360163635, + 'Cl': -459.43421912103605, + 'Br': -2572.293940694616 + }, + # cbs-qb3 and cbs-qb3-paraskevas have the same corrections "LevelOfTheory(method='cbsqb3',software='gaussian')": { 'H': -0.499818 + SOC['H'], 'N': -54.520543 + SOC['N'], 'O': -74.987624 + SOC['O'], @@ -372,6 +385,54 @@ # Petersson-type bond additivity correction parameters pbac = { + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca'))": { + 'Br-Br': -31.950265283285052, + 'Br-C': -17.641365953540504, + 'Br-Cl': -19.19407184206341, + 'Br-F': -20.000318750286816, + 'Br-H': -11.14104086993032, + 'Br-O': -32.322344997842535, + 'C#C': -10.491680858692623, + 'C#N': -5.129406869535143, + 'C#O': -3.4956061413507733, + 'C-C': -1.6691172559178657, + 'C-Cl': -3.5266350600975844, + 'C-F': -1.2097831262292775, + 'C-H': -0.10826391837898948, + 'C-N': -0.9747172020178909, + 'C-O': -2.7733879573044957, + 'C-S': -4.489177127122907, + 'C=C': -7.2057098421068035, + 'C=N': -4.914664905749654, + 'C=O': -4.735926376153512, + 'C=S': -6.861771730895584, + 'Cl-Cl': -6.310923874852714, + 'Cl-F': -5.72651773764148, + 'Cl-H': 0.63218956591734, + 'Cl-N': -2.3569732795764593, + 'Cl-O': -5.419738521893018, + 'Cl-S': -10.798897226592722, + 'F-F': -0.8976179808214906, + 'F-H': -3.5067768238409016, + 'F-O': -5.744238808328223, + 'F-S': -9.720104563044606, + 'H-H': 1.9689922300791338, + 'H-N': -0.7376589706139866, + 'H-O': -0.6393695478045989, + 'H-S': 1.3819388689567569, + 'N#N': 4.617143806070748, + 'N-N': 0.3986133874075607, + 'N-O': -4.278281625595054, + 'N=N': -0.48832776291697944, + 'N=O': -2.628683765826178, + 'O-O': -7.125347341666293, + 'O-S': -12.665631289351689, + 'O=O': -6.421435148942384, + 'O=S': -20.843880866253436, + 'S-S': -9.348814813217317, + 'S=S': -12.168550961107426 + }, + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro'))": { 'C#C': -0.37319831366523176, 'C#N': -0.04394537008104246, @@ -628,6 +689,40 @@ # Melius-type bond additivity correction parameters mbac = { + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca'))": { + 'atom_corr': { + 'Br': 4.999999999999999, + 'C': 1.2290716103918264, + 'Cl': -2.6908523965937605, + 'F': -1.9050602109604071, + 'H': -1.7869908825175962, + 'N': -4.999999999999999, + 'O': -1.5369497676504558, + 'S': -4.99999999999986 + }, + 'bond_corr_length': { + 'Br': 9999.999999999998, + 'C': 0.33798453881735596, + 'Cl': 1974.5626154123531, + 'F': 135.08877573199487, + 'H': 2.4645900536923448e-18, + 'N': 1.4484082784107408e-15, + 'O': 318.4021324356693, + 'S': 3676.377714710148 + }, + 'bond_corr_neighbor': { + 'Br': 0.9999999999999999, + 'C': -0.1108615334626383, + 'Cl': 0.9702147254347001, + 'F': -0.19798681972619495, + 'H': -0.6118786065704357, + 'N': -0.0941500776794987, + 'O': -0.1768008458031628, + 'S': 0.8155409047423845 + }, + 'mol_corr': -4.938745371548216 + }, + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro'))": { 'atom_corr': { 'C': -0.6004599146970828, diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index 21af784a7f..4ceafa47de 100644 --- a/input/reference_sets/main/(E)-Diazene.yml +++ b/input/reference_sets/main/(E)-Diazene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.53063204620156 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.177336 + - -0.662963 + - -0.0 + - - 0.586289 + - 0.190288 + - -0.0 + - - -0.586289 + - -0.190288 + - 0.0 + - - -1.177336 + - 0.662963 + - 0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml index dca5c2c8b4..b9c20c50e1 100644 --- a/input/reference_sets/main/(Methylamino)methyl.yml +++ b/input/reference_sets/main/(Methylamino)methyl.yml @@ -11,6 +11,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.63843458004538 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.185202 + - -0.18304 + - -0.035715 + - - -0.094645 + - 0.464038 + - 0.107636 + - - -1.257087 + - -0.25806 + - -0.098079 + - - 1.405683 + - -0.503164 + - -1.072985 + - - 1.217444 + - -1.080274 + - 0.602404 + - - 1.987784 + - 0.490017 + - 0.298351 + - - -0.120651 + - 1.415998 + - -0.239025 + - - -2.194391 + - 0.299409 + - -0.037737 + - - -1.249012 + - -1.296457 + - 0.245911 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index 3375877a10..7fc4a90574 100644 --- a/input/reference_sets/main/(Methylthio)cyclopentane.yml +++ b/input/reference_sets/main/(Methylthio)cyclopentane.yml @@ -20,6 +20,115 @@ adjacency_list: | 18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.8872315120447247 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.598456 + - -0.518331 + - 0.003295 + - - 1.274229 + - 0.636124 + - 0.425081 + - - 0.003155 + - 0.154281 + - -0.801239 + - - -1.210297 + - 1.079406 + - -0.635305 + - - -2.042931 + - 0.460633 + - 0.508702 + - - -1.567912 + - -1.008909 + - 0.632795 + - - -0.604933 + - -1.228201 + - -0.543168 + - - 2.891613 + - -0.418407 + - -1.05264 + - - 2.321516 + - -1.562481 + - 0.209233 + - - 3.461576 + - -0.259103 + - 0.631537 + - - 0.457531 + - 0.238779 + - -1.800893 + - - -1.781158 + - 1.061303 + - -1.577451 + - - -0.925927 + - 2.126394 + - -0.45353 + - - -3.119357 + - 0.530247 + - 0.294064 + - - -1.875007 + - 1.002107 + - 1.45087 + - - -2.400319 + - -1.727278 + - 0.621145 + - - -1.029992 + - -1.152765 + - 1.580908 + - - -1.162344 + - -1.528189 + - -1.447522 + - - 0.141201 + - -2.014157 + - -0.35469 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index cdf374c40a..a9b1c2f11a 100644 --- a/input/reference_sets/main/(Methylthio)ethane.yml +++ b/input/reference_sets/main/(Methylthio)ethane.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.318362633183633 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.831074 + - -0.548558 + - 0.263734 + - - 0.946161 + - 0.434028 + - -0.490225 + - - -0.711251 + - 0.675882 + - 0.217328 + - - -1.465506 + - -0.92846 + - -0.141545 + - - 1.948335 + - -0.24396 + - 1.313953 + - - 2.830166 + - -0.600172 + - -0.196819 + - - 1.409967 + - -1.565223 + - 0.251385 + - - 0.839371 + - 0.142439 + - -1.547974 + - - 1.394157 + - 1.439603 + - -0.484483 + - - -1.450175 + - -1.143962 + - -1.220662 + - - -0.978306 + - -1.749219 + - 0.404534 + - - -2.511994 + - -0.868991 + - 0.187415 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml index 3ce9d41976..0619f01614 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -60.542691275640635 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.787094 + - 0.677909 + - 0.010155 + - - -0.480597 + - -0.036282 + - -0.31714 + - - -0.470231 + - -1.345958 + - 0.212801 + - - 0.733452 + - 0.688876 + - 0.250911 + - - 2.05711 + - 0.0232 + - -0.103921 + - - -1.921782 + - 0.741619 + - 1.100846 + - - -2.649279 + - 0.134991 + - -0.409588 + - - -1.800636 + - 1.696702 + - -0.405789 + - - -0.366662 + - -0.075032 + - -1.42178 + - - -1.191642 + - -1.840594 + - -0.18434 + - - 0.617475 + - 0.735871 + - 1.347391 + - - 0.718283 + - 1.72928 + - -0.113798 + - - 2.209948 + - 4.0e-05 + - -1.194884 + - - 2.906419 + - 0.56114 + - 0.342427 + - - 2.073648 + - -1.013618 + - 0.259426 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Z)-2-Pentene.yml b/input/reference_sets/main/(Z)-2-Pentene.yml index 3c7355e7ab..aa78941707 100644 --- a/input/reference_sets/main/(Z)-2-Pentene.yml +++ b/input/reference_sets/main/(Z)-2-Pentene.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.4172613266000065 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.046753 + - -0.689428 + - 0.070232 + - - 1.301901 + - 0.609362 + - 0.15308 + - - 0.013901 + - 0.836123 + - -0.128142 + - - -1.02143 + - -0.153379 + - -0.583235 + - - -2.164728 + - -0.308802 + - 0.422261 + - - 2.489174 + - -0.945822 + - 1.046496 + - - 1.412108 + - -1.529578 + - -0.242333 + - - 2.883089 + - -0.61443 + - -0.643848 + - - 1.899654 + - 1.467254 + - 0.483423 + - - -0.354657 + - 1.861707 + - 0.00137 + - - -1.436394 + - 0.188956 + - -1.54744 + - - -0.565823 + - -1.13557 + - -0.780126 + - - -2.654354 + - 0.657729 + - 0.620685 + - - -2.932896 + - -1.002906 + - 0.049409 + - - -1.792771 + - -0.695025 + - 1.383509 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml index 5770141275..3c4bdfd2c7 100644 --- a/input/reference_sets/main/1-(Methylthio)butane.yml +++ b/input/reference_sets/main/1-(Methylthio)butane.yml @@ -19,13 +19,117 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.229710612710377 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.008336 + - -0.625319 + - 0.153003 + - - 1.715457 + - 0.125783 + - 0.449084 + - - 0.852825 + - 0.342207 + - -0.790856 + - - -0.453681 + - 1.089974 + - -0.533608 + - - -1.619495 + - 0.290704 + - 0.612644 + - - -2.077047 + - -1.170574 + - -0.349389 + - - 3.609099 + - -0.766028 + - 1.063743 + - - 3.630442 + - -0.083091 + - -0.57707 + - - 2.801498 + - -1.622925 + - -0.266503 + - - 1.948962 + - 1.106284 + - 0.900042 + - - 1.125692 + - -0.419731 + - 1.203516 + - - 1.42511 + - 0.914988 + - -1.542327 + - - 0.636589 + - -0.631342 + - -1.265138 + - - -0.24778 + - 2.069534 + - -0.072815 + - - -0.978825 + - 1.288387 + - -1.481959 + - - -2.477116 + - -0.888977 + - -1.335206 + - - -1.233133 + - -1.863399 + - -0.479885 + - - -2.865755 + - -1.688896 + - 0.212831 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.203310994754386 + value: -26.20331099475438 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Butanethiol.yml b/input/reference_sets/main/1-Butanethiol.yml index 9239734921..396f723680 100644 --- a/input/reference_sets/main/1-Butanethiol.yml +++ b/input/reference_sets/main/1-Butanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.271102142204638 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.36107 + - -0.20061 + - 0.096118 + - - 0.757431 + - 0.653785 + - -0.052445 + - - -0.459316 + - -0.259849 + - 0.025677 + - - -1.780813 + - 0.504909 + - -0.036306 + - - -3.001412 + - -0.406262 + - 0.031995 + - - 2.254193 + - -0.935156 + - -1.030221 + - - 0.745644 + - 1.248919 + - -0.978732 + - - 0.751994 + - 1.3722 + - 0.782552 + - - -0.419387 + - -0.990921 + - -0.801306 + - - -0.408108 + - -0.849431 + - 0.956371 + - - -1.814866 + - 1.100422 + - -0.9652 + - - -1.816523 + - 1.234083 + - 0.791688 + - - -3.009818 + - -0.989444 + - 0.966254 + - - -3.010396 + - -1.12238 + - -0.80489 + - - -3.937334 + - 0.170092 + - -0.011207 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml index 275c74a24b..9dd1dfcbe7 100644 --- a/input/reference_sets/main/1-Butene.yml +++ b/input/reference_sets/main/1-Butene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.837736422313986 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.448371 + - -0.572403 + - -1.5e-05 + - - 0.641351 + - 0.718566 + - -4.2e-05 + - - -0.853655 + - 0.558113 + - -1.0e-06 + - - -1.531519 + - -0.589865 + - 5.7e-05 + - - 1.22777 + - -1.183228 + - -0.889107 + - - 2.526963 + - -0.358621 + - -4.0e-05 + - - 1.2278 + - -1.183173 + - 0.889122 + - - 0.919908 + - 1.333258 + - -0.87472 + - - 0.919948 + - 1.33332 + - 0.874581 + - - -1.420673 + - 1.497303 + - -2.4e-05 + - - -2.624137 + - -0.599224 + - 8.2e-05 + - - -1.031717 + - -1.562599 + - 8.2e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -315,7 +389,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.471213365466294 + value: 5.4712133654662924 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml index 73e989006d..2cb345c70f 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.83666618077922 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.582008 + - -0.487807 + - -2.0e-06 + - - 0.548439 + - 0.641931 + - -4.7e-05 + - - -0.834616 + - 0.160575 + - -1.0e-06 + - - -1.968835 + - -0.258127 + - 3.7e-05 + - - 1.468021 + - -1.124719 + - 0.888984 + - - 1.467994 + - -1.124814 + - -0.888916 + - - 2.601306 + - -0.075258 + - -4.0e-05 + - - 0.696458 + - 1.288361 + - 0.880637 + - - 0.696432 + - 1.288267 + - -0.880804 + - - -2.978311 + - -0.623959 + - 7.1e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -273,7 +337,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.93001879785262 + value: 48.930018797852604 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml index 9651d1de48..27492a740a 100644 --- a/input/reference_sets/main/1-Hydroxyethyl.yml +++ b/input/reference_sets/main/1-Hydroxyethyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.797209805460098 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.224279 + - -0.160939 + - -0.008631 + - - -0.099927 + - 0.500913 + - 0.093232 + - - -1.168668 + - -0.338737 + - -0.001654 + - - 1.410657 + - -0.581754 + - -1.01711 + - - 1.297403 + - -0.997165 + - 0.705683 + - - 2.030469 + - 0.55359 + - 0.210283 + - - -0.238751 + - 1.524896 + - -0.279098 + - - -1.979669 + - 0.175295 + - 0.033527 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index dfd8e7ec7f..e24efc4e66 100644 --- a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml +++ b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml @@ -14,13 +14,92 @@ adjacency_list: | 12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.26979941867869 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.065429 + - -5.0e-06 + - 0.024174 + - - -0.623171 + - -1.7e-05 + - -0.032096 + - - 0.172222 + - -1.114708 + - -0.011363 + - - 1.489566 + - -0.711095 + - 0.013168 + - - 1.489568 + - 0.711071 + - 0.012923 + - - 0.172225 + - 1.114679 + - -0.011746 + - - -2.433321 + - 0.000178 + - 1.062601 + - - -2.457589 + - 0.889104 + - -0.487651 + - - -2.457591 + - -0.889293 + - -0.487338 + - - -0.265313 + - -2.111043 + - -0.019767 + - - 2.357225 + - -1.367229 + - 0.019974 + - - 2.357229 + - 1.367205 + - 0.019504 + - - -0.265307 + - 2.111013 + - -0.020494 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.897442046843505 + value: 25.897442046843498 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Methylcyclopentene.yml b/input/reference_sets/main/1-Methylcyclopentene.yml index 68906d385c..af4c3ce063 100644 --- a/input/reference_sets/main/1-Methylcyclopentene.yml +++ b/input/reference_sets/main/1-Methylcyclopentene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.714219310787193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.249353 + - 0.028235 + - 0.041747 + - - 0.755849 + - 0.074219 + - 0.002334 + - - -0.028127 + - 1.158354 + - 0.026242 + - - -1.490689 + - 0.81327 + - -0.091893 + - - -1.506838 + - -0.707585 + - 0.168425 + - - -0.074162 + - -1.184281 + - -0.136213 + - - 2.650318 + - -0.45683 + - -0.863953 + - - 2.686932 + - 1.033805 + - 0.115045 + - - 2.602414 + - -0.566201 + - 0.900687 + - - 0.341808 + - 2.185785 + - 0.077519 + - - -1.864083 + - 1.060138 + - -1.103075 + - - -2.126685 + - 1.369976 + - 0.614982 + - - -2.272096 + - -1.237192 + - -0.417089 + - - -1.72977 + - -0.889599 + - 1.231445 + - - 0.021954 + - -1.582261 + - -1.163838 + - - 0.261701 + - -1.989767 + - 0.537816 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylethenyl.yml b/input/reference_sets/main/1-Methylethenyl.yml index 51c94a6315..904f6a73a5 100644 --- a/input/reference_sets/main/1-Methylethenyl.yml +++ b/input/reference_sets/main/1-Methylethenyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 68.43053372560769 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.271841 + - -0.076976 + - 5.7e-05 + - - -0.124923 + - 0.380669 + - 0.000193 + - - -1.346698 + - -0.101874 + - -3.0e-05 + - - 1.810331 + - 0.288942 + - 0.88818 + - - 1.327053 + - -1.182261 + - -0.000365 + - - 1.810382 + - 0.289623 + - -0.887753 + - - -1.534094 + - -1.188051 + - -0.000455 + - - -2.230561 + - 0.545785 + - 0.000194 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -70,7 +124,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 60.32135119636197 + value: 60.32135119636196 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index 2187eb87b6..cfbcdb15e9 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.436006804314122 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.713935 + - -0.148404 + - -0.012766 + - - 2.366402 + - 0.562508 + - 0.040509 + - - 1.176533 + - -0.392228 + - -0.026023 + - - -0.174312 + - 0.317858 + - 0.031369 + - - -1.352312 + - -0.645312 + - -0.046126 + - - -2.989854 + - 0.143402 + - 0.095739 + - - 4.549331 + - 0.565609 + - 0.037176 + - - 3.825599 + - -0.85269 + - 0.826876 + - - 3.822816 + - -0.725722 + - -0.944659 + - - 2.295916 + - 1.285957 + - -0.790238 + - - 2.298433 + - 1.159753 + - 0.966175 + - - 1.244321 + - -1.117399 + - 0.804944 + - - 1.240035 + - -0.989591 + - -0.953507 + - - -0.242966 + - 1.043957 + - -0.797858 + - - -0.251751 + - 0.907376 + - 0.960082 + - - -1.31935 + - -1.360009 + - 0.791393 + - - -1.313943 + - -1.242659 + - -0.970239 + - - -2.909233 + - 0.879123 + - -1.032033 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml index 80c0810293..c90efd6195 100644 --- a/input/reference_sets/main/1-Pentanol.yml +++ b/input/reference_sets/main/1-Pentanol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -59.36904011290068 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.937647 + - -0.513223 + - -0.101944 + - - 1.783898 + - 0.411613 + - 0.269518 + - - 0.430336 + - -0.081274 + - -0.234584 + - - -0.727732 + - 0.841273 + - 0.133341 + - - -2.082878 + - 0.324897 + - -0.315289 + - - -2.342161 + - -0.8945 + - 0.336331 + - - 3.898532 + - -0.137187 + - 0.280128 + - - 3.029322 + - -0.615356 + - -1.195113 + - - 2.784208 + - -1.52268 + - 0.311403 + - - 1.740071 + - 0.525273 + - 1.366713 + - - 1.976812 + - 1.422986 + - -0.1299 + - - 0.468829 + - -0.197149 + - -1.333401 + - - 0.223855 + - -1.084953 + - 0.171461 + - - -0.570791 + - 1.840646 + - -0.307889 + - - -0.755894 + - 0.981789 + - 1.227626 + - - -2.078132 + - 0.199258 + - -1.417583 + - - -2.858721 + - 1.080066 + - -0.07926 + - - -3.160362 + - -1.260151 + - -0.007403 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index 018b1f4b19..afc6c3137f 100644 --- a/input/reference_sets/main/1-Propanethiol.yml +++ b/input/reference_sets/main/1-Propanethiol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.135069663959374 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.412485 + - -0.073929 + - -0.009472 + - - 1.003851 + - 0.50624 + - 0.073327 + - - -0.075621 + - -0.560174 + - -0.075196 + - - -1.783097 + - 0.056884 + - 0.088264 + - - 3.173184 + - 0.71351 + - 0.095363 + - - 2.586477 + - -0.814401 + - 0.787202 + - - 2.583506 + - -0.577212 + - -0.974265 + - - 0.867862 + - 1.268755 + - -0.712518 + - - 0.860226 + - 1.027864 + - 1.033196 + - - 0.01998 + - -1.315775 + - 0.720831 + - - 0.028726 + - -1.09675 + - -1.03122 + - - -1.769954 + - 0.850861 + - -1.00213 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -93,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.346058066611302 + value: -17.346058066611295 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml index a671617a3e..8aa936acca 100644 --- a/input/reference_sets/main/1-Propanol.yml +++ b/input/reference_sets/main/1-Propanol.yml @@ -13,13 +13,87 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.120640747283296 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.53359 + - -0.520876 + - -0.124534 + - - 0.633414 + - 0.640158 + - 0.28213 + - - -0.772646 + - 0.537199 + - -0.283092 + - - -1.376754 + - -0.631669 + - 0.213831 + - - 1.66061 + - -0.560196 + - -1.218546 + - - 2.532735 + - -0.429752 + - 0.326438 + - - 1.095625 + - -1.476317 + - 0.196949 + - - 1.068572 + - 1.598205 + - -0.047719 + - - 0.559198 + - 0.690145 + - 1.381218 + - - -0.718945 + - 0.522807 + - -1.391445 + - - -1.348559 + - 1.440489 + - 0.000881 + - - -2.233387 + - -0.738531 + - -0.205754 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.0955916540017 + value: -61.09559165400169 class: ThermoData xyz_dict: coords: @@ -315,7 +389,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.91063409835868 + value: -56.91063409835866 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propenyl.yml b/input/reference_sets/main/1-Propenyl.yml index be372af4a3..a0261cfdc6 100644 --- a/input/reference_sets/main/1-Propenyl.yml +++ b/input/reference_sets/main/1-Propenyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.74672195850935 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.192308 + - -0.153518 + - -0.0 + - - -0.212909 + - 0.382809 + - -1.0e-06 + - - -1.317853 + - -0.329623 + - 2.0e-06 + - - 1.742384 + - 0.201328 + - 0.885891 + - - 1.742383 + - 0.201324 + - -0.885893 + - - 1.203073 + - -1.251753 + - 3.0e-06 + - - -0.310115 + - 1.483123 + - -3.0e-06 + - - -2.390188 + - -0.132479 + - 2.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl anion.yml b/input/reference_sets/main/1-Propynyl anion.yml index 9d84549976..4c23b8e1ed 100644 --- a/input/reference_sets/main/1-Propynyl anion.yml +++ b/input/reference_sets/main/1-Propynyl anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 92.01213916892901 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.125722 + - -0.000106 + - 0.000287 + - - 0.343046 + - 1.0e-05 + - -3.4e-05 + - - 1.589889 + - 0.000162 + - -0.000313 + - - -1.561063 + - -0.144098 + - 1.011604 + - - -1.561424 + - 0.947599 + - -0.380553 + - - -1.561382 + - -0.803899 + - -0.629903 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml index 7a3cc49b88..8fd5a252f9 100644 --- a/input/reference_sets/main/1-Propynyl.yml +++ b/input/reference_sets/main/1-Propynyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 135.5167986650072 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.125314 + - -0.06505 + - 0.000277 + - - -0.334752 + - 0.007061 + - -8.2e-05 + - - -1.546218 + - 0.066874 + - -0.000376 + - - 1.538405 + - 0.443342 + - 0.88359 + - - 1.461797 + - -1.111894 + - 0.016174 + - - 1.537496 + - 0.416021 + - -0.898629 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index 6b9bb15918..c358afedec 100644 --- a/input/reference_sets/main/11-Dichloroethane.yml +++ b/input/reference_sets/main/11-Dichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.6729072059717 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2e-05 + - 1.728949 + - -0.144494 + - - -7.0e-06 + - 0.329939 + - 0.426791 + - - 1.472293 + - -0.561721 + - -0.068741 + - - -1.472208 + - -0.561766 + - -0.068951 + - - -0.895314 + - 2.268253 + - 0.195586 + - - 0.895283 + - 2.268275 + - 0.195697 + - - 8.1e-05 + - 1.692852 + - -1.242428 + - - -8.5e-05 + - 0.328673 + - 1.522379 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethene.yml b/input/reference_sets/main/11-Dichloroethene.yml index bee89a3379..66b4a99f38 100644 --- a/input/reference_sets/main/11-Dichloroethene.yml +++ b/input/reference_sets/main/11-Dichloroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.522790795380645 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.0e-06 + - -1.744316 + - 0.0 + - - -2.0e-06 + - -0.414819 + - 0.0 + - - -1.456082 + - 0.523329 + - 0.0 + - - 1.456087 + - 0.523315 + - 0.0 + - - 0.941812 + - -2.293407 + - 0.0 + - - -0.941835 + - -2.293398 + - 0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index 7e0f8bf279..5db3f431a1 100644 --- a/input/reference_sets/main/11-Difluoroethane.yml +++ b/input/reference_sets/main/11-Difluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -114.36205659936991 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.365269 + - 1.0e-06 + - 0.089682 + - - 0.072991 + - 5.0e-06 + - -0.350714 + - - 0.71093 + - -1.093084 + - 0.134234 + - - 0.710991 + - 1.092961 + - 0.134454 + - - -1.407926 + - -0.000108 + - 1.187671 + - - -1.876472 + - -0.89426 + - -0.290729 + - - -1.876422 + - 0.894368 + - -0.290549 + - - 0.193532 + - 0.000112 + - -1.448135 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -231,7 +285,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -121.86422318066833 + value: -121.8642231806683 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml index 665199402d..765c090b62 100644 --- a/input/reference_sets/main/11-Difluoroethene.yml +++ b/input/reference_sets/main/11-Difluoroethene.yml @@ -7,13 +7,57 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -74.55371732056277 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 1.379514 + - - 0.0 + - 0.0 + - 0.056603 + - - 1.073917 + - 0.0 + - -0.695443 + - - -1.073917 + - 0.0 + - -0.695443 + - - 0.945467 + - -0.0 + - 1.917944 + - - -0.945467 + - -0.0 + - 1.917945 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -84.06762392693206 + value: -84.06762392693204 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml index 51c5b93170..3a358e9d35 100644 --- a/input/reference_sets/main/11-Dimethoxyethane.yml +++ b/input/reference_sets/main/11-Dimethoxyethane.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -80.79271969706055 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.541941 + - 1.80633 + - 0.003694 + - - 0.007154 + - 0.408727 + - 0.241828 + - - -1.311997 + - 0.381786 + - -0.161772 + - - -1.979637 + - -0.822052 + - 0.102031 + - - 0.724018 + - -0.554937 + - -0.489516 + - - 1.865806 + - -1.05518 + - 0.134993 + - - -0.034437 + - 2.53977 + - 0.583725 + - - 0.453156 + - 2.043745 + - -1.065457 + - - 1.598438 + - 1.874891 + - 0.299386 + - - 0.078809 + - 0.142438 + - 1.325286 + - - -3.024336 + - -0.693435 + - -0.209104 + - - -1.959315 + - -1.065581 + - 1.18242 + - - -1.536782 + - -1.664207 + - -0.453616 + - - 2.283132 + - -1.838981 + - -0.51113 + - - 2.644551 + - -0.28278 + - 0.283488 + - - 1.636152 + - -1.50081 + - 1.123177 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/111-Trichloroethane.yml b/input/reference_sets/main/111-Trichloroethane.yml index 46b4c13653..3b5c9ed9a0 100644 --- a/input/reference_sets/main/111-Trichloroethane.yml +++ b/input/reference_sets/main/111-Trichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.02996630934713 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.002117 + - 0.003054 + - 1.761 + - - -0.000137 + - 0.000514 + - 0.245915 + - - -0.963418 + - 1.376656 + - -0.371041 + - - 1.675209 + - 0.145533 + - -0.366093 + - - -0.710456 + - -1.523787 + - -0.365847 + - - -1.034089 + - -0.086329 + - 2.125521 + - - 0.435074 + - 0.941895 + - 2.126068 + - - 0.590937 + - -0.844589 + - 2.129265 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml index 193a5a98de..bb4215fb76 100644 --- a/input/reference_sets/main/12-Butadiene.yml +++ b/input/reference_sets/main/12-Butadiene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 52.449809431732966 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.944975 + - -0.213436 + - -0.0002 + - - 0.694915 + - 0.174176 + - 9.4e-05 + - - -0.558197 + - 0.55631 + - 0.000384 + - - -1.745164 + - -0.368482 + - 1.0e-06 + - - 2.487082 + - -0.37953 + - -0.936606 + - - 2.487224 + - -0.380488 + - 0.935954 + - - -0.760681 + - 1.635052 + - 0.000951 + - - -1.433106 + - -1.421703 + - -0.000563 + - - -2.375313 + - -0.193905 + - 0.886423 + - - -2.375449 + - -0.192996 + - -0.886144 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index 9c3edab99a..e40d500981 100644 --- a/input/reference_sets/main/12-Butanediamine.yml +++ b/input/reference_sets/main/12-Butanediamine.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {1,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.7127070675138265 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.532292 + - 0.081495 + - -0.240098 + - - 1.232931 + - 0.706781 + - 0.253526 + - - -0.033346 + - -0.018976 + - -0.221001 + - - -0.11583 + - -1.424311 + - 0.161984 + - - -1.304664 + - 0.690858 + - 0.270822 + - - -2.550911 + - 0.112971 + - -0.188023 + - - 2.640102 + - -0.953998 + - 0.118544 + - - 3.409537 + - 0.643521 + - 0.112211 + - - 2.569602 + - 0.058753 + - -1.341196 + - - 1.182115 + - 1.75911 + - -0.074162 + - - 1.228761 + - 0.732628 + - 1.358898 + - - -0.050539 + - 0.006863 + - -1.327368 + - - 0.064019 + - -1.530348 + - 1.160347 + - - 0.574513 + - -1.989639 + - -0.324624 + - - -1.265437 + - 1.753856 + - -0.019091 + - - -1.294593 + - 0.680806 + - 1.377512 + - - -2.482868 + - -0.897318 + - -0.059535 + - - -2.639222 + - 0.250841 + - -1.193714 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Diaminopropane.yml b/input/reference_sets/main/12-Diaminopropane.yml index 31d7fdd451..26814424c5 100644 --- a/input/reference_sets/main/12-Diaminopropane.yml +++ b/input/reference_sets/main/12-Diaminopropane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {1,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.857039212885383 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.766749 + - -0.715734 + - 0.01212 + - - -0.483259 + - 0.036132 + - -0.316936 + - - -0.527124 + - 1.379614 + - 0.233045 + - - 0.742489 + - -0.671788 + - 0.25958 + - - 1.959869 + - 0.041802 + - -0.095791 + - - -1.903237 + - -0.771819 + - 1.103056 + - - -1.752017 + - -1.737056 + - -0.399407 + - - -2.64218 + - -0.197254 + - -0.408379 + - - -0.361625 + - 0.028368 + - -1.425813 + - - -1.170965 + - 1.96659 + - -0.291966 + - - 0.404352 + - 1.785568 + - 0.143737 + - - 0.646274 + - -0.664711 + - 1.357893 + - - 0.729963 + - -1.73304 + - -0.062799 + - - 2.205126 + - -0.129718 + - -1.068937 + - - 2.747485 + - -0.270398 + - 0.46521 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml index 77885e1dee..c0200ebdd9 100644 --- a/input/reference_sets/main/12-Dichloroethane.yml +++ b/input/reference_sets/main/12-Dichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.228820901569115 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.494365 + - -0.573743 + - 5.1e-05 + - - -2.168071 + - 0.070625 + - 5.5e-05 + - - 0.494365 + - 0.573743 + - 5.1e-05 + - - 2.168071 + - -0.070625 + - 5.5e-05 + - - -0.374482 + - -1.199145 + - 0.893645 + - - -0.374485 + - -1.199142 + - -0.893545 + - - 0.374485 + - 1.199142 + - -0.893545 + - - 0.374482 + - 1.199145 + - 0.893645 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index 94d61a1e7f..cf77f2d812 100644 --- a/input/reference_sets/main/12-Difluoroacetylene.yml +++ b/input/reference_sets/main/12-Difluoroacetylene.yml @@ -5,13 +5,47 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {4,T} 4 C u0 p0 c0 {2,S} {3,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.998518694781664 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 1.875951 + - - 0.0 + - -0.0 + - 0.596681 + - - 0.0 + - -0.0 + - -0.596681 + - - 0.0 + - -0.0 + - -1.875951 + isotopes: + - 19 + - 12 + - 12 + - 19 + symbols: + - F + - C + - C + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.9555545638061967 + value: 0.9555545638061965 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Difluoroethane.yml b/input/reference_sets/main/12-Difluoroethane.yml index 035c843e98..0c9588f840 100644 --- a/input/reference_sets/main/12-Difluoroethane.yml +++ b/input/reference_sets/main/12-Difluoroethane.yml @@ -9,13 +9,67 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -99.35681664987563 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.686288 + - -0.308824 + - 0.496817 + - - 1.438523 + - 0.1623 + - -0.546645 + - - -0.686288 + - 0.308824 + - 0.496817 + - - -1.438523 + - -0.1623 + - -0.546645 + - - 0.60451 + - -1.405093 + - 0.411883 + - - 1.194253 + - -0.062604 + - 1.445237 + - - -0.60451 + - 1.405093 + - 0.411883 + - - -1.194253 + - 0.062604 + - 1.445237 + isotopes: + - 12 + - 19 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - F + - C + - F + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -108.12024385153421 + value: -108.12024385153418 class: ThermoData xyz_dict: coords: @@ -231,7 +285,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -108.74100248282399 + value: -108.74100248282396 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Dimethoxyethane.yml b/input/reference_sets/main/12-Dimethoxyethane.yml index ff9dedffa6..1f2c0c6e43 100644 --- a/input/reference_sets/main/12-Dimethoxyethane.yml +++ b/input/reference_sets/main/12-Dimethoxyethane.yml @@ -17,13 +17,107 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -70.75585996746928 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.962569 + - -0.112878 + - 0.00027 + - - 1.71205 + - 0.501528 + - 0.000228 + - - 0.644602 + - -0.397536 + - 0.000288 + - - -0.644619 + - 0.397515 + - 0.000238 + - - -1.712067 + - -0.501548 + - 0.000294 + - - -2.962586 + - 0.112858 + - 0.000256 + - - 3.111523 + - -0.748581 + - -0.894981 + - - 3.111525 + - -0.748457 + - 0.895608 + - - 3.72781 + - 0.675053 + - 0.000214 + - - 0.668483 + - -1.056572 + - 0.891957 + - - 0.668481 + - -1.056686 + - -0.891297 + - - -0.668498 + - 1.056553 + - -0.89143 + - - -0.668499 + - 1.056664 + - 0.891824 + - - -3.727827 + - -0.675073 + - 0.000304 + - - -3.111541 + - 0.748553 + - 0.895512 + - - -3.111541 + - 0.748444 + - -0.895077 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -83.17275811904216 + value: -83.17275811904213 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Ethanedithiol.yml b/input/reference_sets/main/12-Ethanedithiol.yml index 01dde3068b..e1b2042b7c 100644 --- a/input/reference_sets/main/12-Ethanedithiol.yml +++ b/input/reference_sets/main/12-Ethanedithiol.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.762986142434524 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.768526 + - -0.454488 + - 0.092201 + - - 0.679262 + - 0.939162 + - -0.34543 + - - -0.679224 + - 0.939081 + - 0.345312 + - - -1.768361 + - -0.454644 + - -0.092399 + - - 1.105068 + - -1.390683 + - -0.616589 + - - 1.23872 + - 1.838815 + - -0.044653 + - - 0.561327 + - 0.977427 + - -1.438068 + - - -0.561292 + - 0.977293 + - 1.437951 + - - -1.238764 + - 1.8387 + - 0.044586 + - - -1.104817 + - -1.390819 + - 0.616337 + isotopes: + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index b8f03e9e8e..e035114e2b 100644 --- a/input/reference_sets/main/12-Propadienyl anion.yml +++ b/input/reference_sets/main/12-Propadienyl anion.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 94.55764325351112 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.233257 + - 0.022539 + - 0.0 + - - 0.119516 + - -0.008086 + - -0.0 + - - 1.396384 + - -0.160327 + - -0.0 + - - -1.812134 + - 0.02655 + - -0.933757 + - - -1.812134 + - 0.02655 + - 0.933757 + - - 2.021447 + - 0.752173 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Benzodithiole-2-thione.yml b/input/reference_sets/main/13-Benzodithiole-2-thione.yml index 8f0ebcf7e9..1c44af6382 100644 --- a/input/reference_sets/main/13-Benzodithiole-2-thione.yml +++ b/input/reference_sets/main/13-Benzodithiole-2-thione.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {9,S} 14 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 110.17613334765392 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.331299 + - -2.1e-05 + - 5.0e-06 + - - 1.699973 + - -1.2e-05 + - 2.0e-06 + - - 0.7338 + - 1.465227 + - 1.0e-06 + - - -0.846334 + - 0.701111 + - -1.0e-06 + - - -2.052815 + - 1.405494 + - -3.0e-06 + - - -3.251044 + - 0.699098 + - -5.0e-06 + - - -3.251052 + - -0.699065 + - -5.0e-06 + - - -2.052831 + - -1.405474 + - -4.0e-06 + - - -0.846342 + - -0.701104 + - -2.0e-06 + - - 0.733783 + - -1.465239 + - 0.0 + - - -2.052039 + - 2.497252 + - -2.0e-06 + - - -4.196593 + - 1.244288 + - -6.0e-06 + - - -4.196608 + - -1.244244 + - -7.0e-06 + - - -2.052068 + - -2.497233 + - -4.0e-06 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -105,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.190900689956806 + value: 58.19090068995679 class: ThermoData xyz_dict: coords: @@ -189,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 147.8797362269494 + value: 147.87973622694938 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Butadiene.yml b/input/reference_sets/main/13-Butadiene.yml index 9e0680ffb8..8ff56cd6ac 100644 --- a/input/reference_sets/main/13-Butadiene.yml +++ b/input/reference_sets/main/13-Butadiene.yml @@ -11,13 +11,77 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.517109847600345 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.846725 + - -0.113645 + - -0.0 + - - 0.611892 + - 0.400606 + - -0.0 + - - -0.611894 + - -0.400618 + - 0.0 + - - -1.846727 + - 0.113632 + - 0.0 + - - 2.732292 + - 0.525556 + - -0.0 + - - 2.012042 + - -1.195515 + - -0.0 + - - 0.481683 + - 1.489308 + - -0.0 + - - -0.481684 + - -1.489321 + - 0.0 + - - -2.732293 + - -0.525569 + - 0.0 + - - -2.012043 + - 1.195502 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.304681183178843 + value: 27.304681183178836 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Butadiyne.yml b/input/reference_sets/main/13-Butadiyne.yml index 6f3cca7290..79f69d13e9 100644 --- a/input/reference_sets/main/13-Butadiyne.yml +++ b/input/reference_sets/main/13-Butadiyne.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 131.69180243589184 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 1.902797 + - - -0.0 + - 0.0 + - 0.690829 + - - -0.0 + - 0.0 + - -0.690829 + - - 0.0 + - 0.0 + - -1.902797 + - - -0.0 + - 0.0 + - 2.977103 + - - 0.0 + - 0.0 + - -2.977103 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Dithiane-2-thione.yml b/input/reference_sets/main/13-Dithiane-2-thione.yml index 96134fd406..deea248220 100644 --- a/input/reference_sets/main/13-Dithiane-2-thione.yml +++ b/input/reference_sets/main/13-Dithiane-2-thione.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.69057315305494 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.318587 + - 4.7e-05 + - -2.2e-05 + - - 0.690213 + - 1.4e-05 + - -5.0e-06 + - - -0.272418 + - 1.471726 + - 0.069958 + - - -1.876877 + - 0.696402 + - -0.304845 + - - -1.876842 + - -0.696479 + - 0.304889 + - - -0.272359 + - -1.471737 + - -0.069948 + - - -2.670575 + - 1.324779 + - 0.124106 + - - -2.007268 + - 0.655833 + - -1.396645 + - - -2.670523 + - -1.324888 + - -0.124045 + - - -2.007212 + - -0.655915 + - 1.396692 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index 5d7e379282..fa3cff5f1b 100644 --- a/input/reference_sets/main/13-Propanedithiol.yml +++ b/input/reference_sets/main/13-Propanedithiol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.9423017748423743 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.954276 + - -0.676197 + - 0.173664 + - - -1.010845 + - 0.526817 + - -0.824026 + - - -0.001188 + - 1.369133 + - -0.051454 + - - 1.015039 + - 0.583377 + - 0.772702 + - - 2.034507 + - -0.595295 + - -0.178732 + - - -2.514212 + - 0.21405 + - 1.01902 + - - -0.488392 + - -0.09099 + - -1.570514 + - - -1.709687 + - 1.173057 + - -1.373934 + - - -0.537625 + - 2.053975 + - 0.629258 + - - 0.530431 + - 2.004779 + - -0.779527 + - - 0.51752 + - 0.033071 + - 1.583568 + - - 1.730977 + - 1.274994 + - 1.239722 + - - 1.12024 + - -1.586068 + - -0.227437 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index 6b4098388e..a1f8adba7e 100644 --- a/input/reference_sets/main/135-Triazine.yml +++ b/input/reference_sets/main/135-Triazine.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {5,S} 9 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.87427517543256 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.223947 + - 0.60332 + - 0.0 + - - 0.084684 + - 1.28934 + - 0.0 + - - -1.134512 + - 0.758206 + - 0.0 + - - -1.159021 + - -0.571428 + - 0.0 + - - -0.089414 + - -1.361668 + - 0.0 + - - 1.074355 + - -0.7181 + - 0.0 + - - 0.156521 + - 2.383209 + - 0.0 + - - -2.142223 + - -1.056194 + - 0.0 + - - 1.985715 + - -1.327285 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Trioxane.yml b/input/reference_sets/main/135-Trioxane.yml index 43048d86bb..486d3351d6 100644 --- a/input/reference_sets/main/135-Trioxane.yml +++ b/input/reference_sets/main/135-Trioxane.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -95.27443600438993 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.247105 + - -1.307776 + - 0.250899 + - - -1.003321 + - -0.862823 + - -0.178152 + - - -1.255933 + - 0.440033 + - 0.251165 + - - -0.245531 + - 1.300285 + - -0.178501 + - - 1.009258 + - 0.867762 + - 0.250543 + - - 1.248979 + - -0.437559 + - -0.178686 + - - -1.765527 + - -1.518437 + - 0.258679 + - - -1.054776 + - -0.906894 + - -1.291124 + - - -0.258344 + - 1.366535 + - -1.291486 + - - -0.431947 + - 2.288326 + - 0.258111 + - - 1.312517 + - -0.46 + - -1.291685 + - - 2.197978 + - -0.769964 + - 0.257786 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Butanedithiol.yml b/input/reference_sets/main/14-Butanedithiol.yml index d37ca1c25c..9da8d94151 100644 --- a/input/reference_sets/main/14-Butanedithiol.yml +++ b/input/reference_sets/main/14-Butanedithiol.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.0881255494736474 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.485461 + - 0.534681 + - 0.284373 + - - -1.219159 + - 0.137046 + - -0.969948 + - - -0.355892 + - -1.085944 + - -0.672573 + - - 0.355597 + - -1.081046 + - 0.680125 + - - 1.218852 + - 0.144072 + - 0.968643 + - - 2.48515 + - 0.532633 + - -0.288523 + - - -3.156609 + - -0.633522 + - 0.209917 + - - -1.704876 + - 0.029753 + - -1.950459 + - - -0.598263 + - 1.044305 + - -1.03043 + - - 0.392657 + - -1.159086 + - -1.479034 + - - -0.976687 + - -1.995322 + - -0.739885 + - - 0.976401 + - -1.989908 + - 0.754015 + - - -0.392952 + - -1.148359 + - 1.487094 + - - 0.597946 + - 1.051738 + - 1.02256 + - - 1.70457 + - 0.043881 + - 1.949905 + - - 3.156309 + - -0.634994 + - -0.205617 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -399,7 +493,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.93411401964521 + value: -9.934114019645206 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/14-Difluorobenzene.yml b/input/reference_sets/main/14-Difluorobenzene.yml index c251f89e56..c429b3bd0f 100644 --- a/input/reference_sets/main/14-Difluorobenzene.yml +++ b/input/reference_sets/main/14-Difluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {7,S} 12 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.71621331529179 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.709038 + - 2.0e-06 + - -0.0 + - - 1.375135 + - 1.0e-06 + - -0.0 + - - 0.696608 + - 1.213362 + - -0.0 + - - -0.69661 + - 1.213361 + - -0.0 + - - -1.375135 + - -1.0e-06 + - -0.0 + - - -2.709038 + - -2.0e-06 + - -0.0 + - - -0.696608 + - -1.213362 + - -0.0 + - - 0.69661 + - -1.213361 + - -0.0 + - - 1.263219 + - 2.145565 + - -0.0 + - - -1.263222 + - 2.145563 + - -0.0 + - - -1.263219 + - -2.145565 + - -0.0 + - - 1.263222 + - -2.145563 + - -0.0 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Dioxane.yml b/input/reference_sets/main/14-Dioxane.yml index 80042aaf59..0325fc7fbb 100644 --- a/input/reference_sets/main/14-Dioxane.yml +++ b/input/reference_sets/main/14-Dioxane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -59.60383648196653 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000519 + - -1.372707 + - -0.279214 + - - -1.160863 + - -0.736151 + - 0.193638 + - - -1.161425 + - 0.735268 + - -0.193624 + - - -0.000522 + - 1.372707 + - 0.279214 + - - 1.16086 + - 0.736151 + - -0.193638 + - - 1.161422 + - -0.735268 + - 0.193624 + - - -1.224269 + - -0.822528 + - 1.297658 + - - -2.024443 + - -1.256985 + - -0.244805 + - - -1.224911 + - 0.821596 + - -1.297644 + - - -2.025396 + - 1.255444 + - 0.244829 + - - 1.224266 + - 0.822528 + - -1.297659 + - - 2.024439 + - 1.256985 + - 0.244805 + - - 1.224907 + - -0.821596 + - 1.297644 + - - 2.025392 + - -1.255444 + - -0.244829 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -105,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -76.98568740672266 + value: -76.98568740672263 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/15-Hexadiene.yml b/input/reference_sets/main/15-Hexadiene.yml index 16c4baf791..5d79ba0448 100644 --- a/input/reference_sets/main/15-Hexadiene.yml +++ b/input/reference_sets/main/15-Hexadiene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.84889655757817 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.863879 + - -0.604669 + - -0.013387 + - - 1.928289 + - 0.334832 + - 0.119654 + - - 0.569448 + - 0.302177 + - -0.51625 + - - -0.569447 + - 0.302097 + - 0.516303 + - - -1.928287 + - 0.334862 + - -0.119596 + - - -2.863883 + - -0.604656 + - 0.013293 + - - 2.695612 + - -1.493366 + - -0.630413 + - - 3.833271 + - -0.52117 + - 0.484204 + - - 2.139875 + - 1.207132 + - 0.752074 + - - 0.454441 + - 1.184746 + - -1.171243 + - - 0.476686 + - -0.583968 + - -1.164876 + - - -0.47669 + - -0.584153 + - 1.164786 + - - -0.454435 + - 1.184559 + - 1.171438 + - - -2.139869 + - 1.207265 + - -0.751875 + - - -3.833275 + - -0.521071 + - -0.484284 + - - -2.695621 + - -1.493453 + - 0.630176 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-124-Triazole.yml b/input/reference_sets/main/1H-124-Triazole.yml index 24c06f6cff..a689ea5071 100644 --- a/input/reference_sets/main/1H-124-Triazole.yml +++ b/input/reference_sets/main/1H-124-Triazole.yml @@ -9,13 +9,67 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.54050508299575 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.435049 + - -1.098152 + - -0.0 + - - -1.11581 + - 0.031012 + - -0.0 + - - -0.356287 + - 1.156628 + - -0.0 + - - 0.868159 + - 0.681784 + - 0.0 + - - 0.83179 + - -0.665679 + - 0.0 + - - -2.204615 + - 0.043278 + - -0.0 + - - 1.793595 + - 1.255848 + - 0.0 + - - 1.598691 + - -1.326474 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 47.25723202740063 + value: 47.25723202740062 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1H-Imidazole.yml b/input/reference_sets/main/1H-Imidazole.yml index d2058ae2c8..96834c21e6 100644 --- a/input/reference_sets/main/1H-Imidazole.yml +++ b/input/reference_sets/main/1H-Imidazole.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.49706729987632 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.995638 + - 0.516536 + - 0.0 + - - -0.104347 + - 1.224668 + - 0.0 + - - -1.126266 + - 0.313245 + - 0.0 + - - -0.630131 + - -0.966793 + - 0.0 + - - 0.734922 + - -0.819574 + - 0.0 + - - 2.011742 + - 0.910174 + - 0.0 + - - -2.17022 + - 0.62226 + - 0.0 + - - -1.112274 + - -1.940154 + - 0.0 + - - 1.417815 + - -1.564579 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Pyrazole.yml b/input/reference_sets/main/1H-Pyrazole.yml index 86f089b057..083415a3c2 100644 --- a/input/reference_sets/main/1H-Pyrazole.yml +++ b/input/reference_sets/main/1H-Pyrazole.yml @@ -10,13 +10,72 @@ adjacency_list: | 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.706504750326644 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.999655 + - 0.413136 + - 0.0 + - - -0.077004 + - 1.196803 + - 0.0 + - - -1.102183 + - 0.357727 + - 0.0 + - - -0.674284 + - -0.990858 + - 0.0 + - - 0.703194 + - -0.908195 + - 0.0 + - - 1.918801 + - 0.835035 + - 0.0 + - - -2.120082 + - 0.744835 + - 0.0 + - - -1.282279 + - -1.891288 + - 0.0 + - - 1.477619 + - -1.671317 + - 0.0 + isotopes: + - 14 + - 14 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.71464841463383 + value: 43.714648414633814 class: ThermoData xyz_dict: coords: @@ -75,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.35160036017075 + value: 42.351600360170735 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-(Methylthio)propane.yml b/input/reference_sets/main/2-(Methylthio)propane.yml index 9bb296f176..97ae307633 100644 --- a/input/reference_sets/main/2-(Methylthio)propane.yml +++ b/input/reference_sets/main/2-(Methylthio)propane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.490232378941236 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.950287 + - -1.505998 + - 0.278304 + - - -0.717301 + - -0.136587 + - -0.350547 + - - -1.910055 + - 0.79393 + - -0.148452 + - - 0.75975 + - 0.711264 + - 0.325788 + - - 2.084156 + - -0.354574 + - -0.288111 + - - -0.100195 + - -2.184541 + - 0.115561 + - - -1.107882 + - -1.41109 + - 1.363711 + - - -1.841607 + - -1.982316 + - -0.161419 + - - -0.542481 + - -0.257534 + - -1.433435 + - - -2.090421 + - 0.973517 + - 0.92347 + - - -1.747722 + - 1.765857 + - -0.636346 + - - -2.820057 + - 0.341774 + - -0.571878 + - - 3.032318 + - 0.135157 + - -0.027178 + - - 2.070268 + - -1.350488 + - 0.177923 + - - 2.036163 + - -0.459708 + - -1.382493 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Bromoethanol.yml b/input/reference_sets/main/2-Bromoethanol.yml index 26cf371f88..7cc9496309 100644 --- a/input/reference_sets/main/2-Bromoethanol.yml +++ b/input/reference_sets/main/2-Bromoethanol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.629975598370446 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.066707 + - -0.126439 + - 0.010112 + - - -0.508959 + - 0.990169 + - -0.283781 + - - -1.743204 + - 0.37427 + - 0.350665 + - - -2.098729 + - -0.851112 + - -0.209804 + - - -0.622014 + - 1.072169 + - -1.371903 + - - -0.278011 + - 1.973987 + - 0.143561 + - - -2.583077 + - 1.066235 + - 0.173457 + - - -1.598969 + - 0.312436 + - 1.447121 + - - -1.359586 + - -1.457461 + - -0.083585 + isotopes: + - 79 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Br + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butanethiol.yml b/input/reference_sets/main/2-Butanethiol.yml index e2a494ad96..3da0c70d78 100644 --- a/input/reference_sets/main/2-Butanethiol.yml +++ b/input/reference_sets/main/2-Butanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.994694822777703 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.231364 + - 1.554488 + - 0.010399 + - - 0.244647 + - 0.44267 + - 0.350552 + - - 0.964496 + - -1.216823 + - 0.026152 + - - -1.113612 + - 0.647971 + - -0.327121 + - - -2.20455 + - -0.321 + - 0.108428 + - - 2.192997 + - 1.404783 + - 0.520197 + - - 1.422717 + - 1.587713 + - -1.074435 + - - 0.826193 + - 2.534871 + - 0.308385 + - - 0.092088 + - 0.422434 + - 1.443444 + - - 1.126359 + - -1.047501 + - -1.303788 + - - -0.972794 + - 0.593755 + - -1.421508 + - - -1.434811 + - 1.683222 + - -0.116253 + - - -2.391091 + - -0.245219 + - 1.191565 + - - -1.917854 + - -1.36006 + - -0.108872 + - - -3.150722 + - -0.107775 + - -0.410202 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butyne.yml b/input/reference_sets/main/2-Butyne.yml index 5472320b47..fda74d22bd 100644 --- a/input/reference_sets/main/2-Butyne.yml +++ b/input/reference_sets/main/2-Butyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.828000722209275 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.065879 + - -0.000415 + - -0.000254 + - - 0.604784 + - -9.4e-05 + - -0.000202 + - - -0.604692 + - 0.000163 + - -0.000193 + - - -2.065788 + - 0.000428 + - -0.000174 + - - 2.461732 + - 0.906339 + - -0.482147 + - - 2.461343 + - -0.871226 + - -0.544693 + - - 2.461604 + - -0.036633 + - 1.026005 + - - -2.461338 + - 0.84094 + - -0.590255 + - - -2.46143 + - 0.091279 + - 1.022731 + - - -2.461633 + - -0.930756 + - -0.43298 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index 4f81d0ad3d..2351d5e07b 100644 --- a/input/reference_sets/main/2-Butynedinitrile.yml +++ b/input/reference_sets/main/2-Butynedinitrile.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 C u0 p0 c0 {1,T} {3,S} 6 C u0 p0 c0 {2,T} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 150.15369117215081 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 3.146196 + - - 0.0 + - 0.0 + - 1.987289 + - - 0.0 + - 0.0 + - 0.606291 + - - 0.0 + - 0.0 + - -0.606291 + - - 0.0 + - 0.0 + - -1.987289 + - - 0.0 + - 0.0 + - -3.146196 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - C + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index 346d979c85..35f4e4d415 100644 --- a/input/reference_sets/main/2-Chlorobutane.yml +++ b/input/reference_sets/main/2-Chlorobutane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.482639527899785 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.345843 + - 1.443567 + - -0.014559 + - - 0.272337 + - 0.438348 + - 0.36086 + - - 0.859542 + - -1.234076 + - -0.051456 + - - -1.06646 + - 0.705508 + - -0.315661 + - - -2.196479 + - -0.220772 + - 0.113097 + - - 1.513891 + - 1.444986 + - -1.101821 + - - 2.297358 + - 1.212404 + - 0.483089 + - - 1.030871 + - 2.454217 + - 0.289244 + - - 0.138518 + - 0.418161 + - 1.452947 + - - -0.922703 + - 0.655934 + - -1.408046 + - - -1.334474 + - 1.751405 + - -0.084701 + - - -2.371262 + - -0.15875 + - 1.198832 + - - -3.134968 + - 0.045538 + - -0.394199 + - - -1.959928 + - -1.266198 + - -0.130679 + isotopes: + - 12 + - 12 + - 35 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chloroethanol.yml b/input/reference_sets/main/2-Chloroethanol.yml index 880f3415e3..bf4e3ea18e 100644 --- a/input/reference_sets/main/2-Chloroethanol.yml +++ b/input/reference_sets/main/2-Chloroethanol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.9915300288725 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.396033 + - -0.310105 + - -0.054512 + - - 0.094842 + - 0.893112 + - 0.282496 + - - -1.214959 + - 0.439245 + - -0.334843 + - - -1.673889 + - -0.765765 + - 0.195451 + - - 0.426449 + - 1.855396 + - -0.128878 + - - 0.010337 + - 0.966826 + - 1.374401 + - - -1.975645 + - 1.205746 + - -0.114789 + - - -1.100058 + - 0.398681 + - -1.435987 + - - -0.975816 + - -1.418773 + - 0.0678 + isotopes: + - 35 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Cl + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index 7176e74d76..0842a8d978 100644 --- a/input/reference_sets/main/2-Hydroxyethyl.yml +++ b/input/reference_sets/main/2-Hydroxyethyl.yml @@ -10,13 +10,67 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.2292694863077125 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.231236 + - -0.27841 + - 0.025019 + - - -0.019188 + - 0.523375 + - -0.020081 + - - -1.185384 + - -0.258993 + - -0.068743 + - - 1.2697 + - -1.233234 + - -0.506998 + - - 2.162435 + - 0.152321 + - 0.400752 + - - -0.03978 + - 1.148151 + - -0.935521 + - - -0.036445 + - 1.243095 + - 0.825238 + - - -1.173154 + - -0.846705 + - 0.69252 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.120983255839101 + value: -6.120983255839099 class: ThermoData xyz_dict: coords: @@ -124,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.593263209718991 + value: 7.593263209718989 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methoxypropane.yml b/input/reference_sets/main/2-Methoxypropane.yml index 62d31b57dd..d0bdf57409 100644 --- a/input/reference_sets/main/2-Methoxypropane.yml +++ b/input/reference_sets/main/2-Methoxypropane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -51.450751165220574 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.637611 + - -1.457776 + - -0.118316 + - - -0.416832 + - -0.007672 + - 0.30659 + - - 0.690802 + - 0.573579 + - -0.345326 + - - 1.941785 + - 0.139786 + - 0.08788 + - - -1.618009 + - 0.868209 + - -0.007394 + - - -0.79356 + - -1.511177 + - -1.206907 + - - 0.219858 + - -2.097024 + - 0.138506 + - - -1.523393 + - -1.876372 + - 0.382257 + - - -0.237639 + - 0.01414 + - 1.403232 + - - 2.063541 + - 0.259049 + - 1.183271 + - - 2.700748 + - 0.756375 + - -0.413164 + - - 2.144424 + - -0.919222 + - -0.161756 + - - -2.517952 + - 0.499776 + - 0.50625 + - - -1.809798 + - 0.871216 + - -1.091277 + - - -1.427681 + - 1.903089 + - 0.30958 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-butanethiol.yml b/input/reference_sets/main/2-Methyl-1-butanethiol.yml index 138b0c3a9a..76c06dd598 100644 --- a/input/reference_sets/main/2-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.176964718721965 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.985818 + - -1.349918 + - 0.076691 + - - 1.446924 + - -0.0581 + - -0.52935 + - - 0.555802 + - 0.772797 + - 0.402575 + - - 0.125758 + - 2.076481 + - -0.267799 + - - -0.646659 + - -0.00748 + - 0.953043 + - - -1.8355 + - -0.639081 + - -0.283919 + - - 1.184294 + - -2.07435 + - 0.292267 + - - 2.5176 + - -1.156425 + - 1.022165 + - - 2.692012 + - -1.842996 + - -0.607467 + - - 0.883869 + - -0.282172 + - -1.452265 + - - 2.293167 + - 0.575127 + - -0.843482 + - - 1.161679 + - 1.030367 + - 1.292365 + - - -0.441868 + - 2.71572 + - 0.426156 + - - -0.516075 + - 1.871559 + - -1.138697 + - - 0.999819 + - 2.648251 + - -0.614536 + - - -1.251405 + - 0.650398 + - 1.595811 + - - -0.322436 + - -0.84588 + - 1.585973 + - - -1.070455 + - -1.642396 + - -0.758983 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanamine.yml b/input/reference_sets/main/2-Methyl-1-propanamine.yml index b0617e2bd7..8221d27569 100644 --- a/input/reference_sets/main/2-Methyl-1-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-1-propanamine.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.884632038315425 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.727496 + - -0.786367 + - 0.014905 + - - -0.463457 + - -0.0044 + - -0.33766 + - - -0.576695 + - 1.457046 + - 0.092373 + - - 0.777444 + - -0.687414 + - 0.265708 + - - 2.070698 + - -0.110166 + - -0.045587 + - - -1.659794 + - -1.833452 + - -0.319295 + - - -2.619712 + - -0.341353 + - -0.451344 + - - -1.890982 + - -0.794404 + - 1.105586 + - - -0.343216 + - -0.026687 + - -1.437803 + - - -1.449468 + - 1.944706 + - -0.367935 + - - -0.688128 + - 1.535127 + - 1.187271 + - - 0.314172 + - 2.034687 + - -0.198081 + - - 0.784839 + - -1.743379 + - -0.055937 + - - 0.667622 + - -0.711786 + - 1.365138 + - - 2.160079 + - 0.825446 + - 0.342856 + - - 2.193628 + - -0.022508 + - -1.052607 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanethiol.yml b/input/reference_sets/main/2-Methyl-1-propanethiol.yml index 6ee1c64346..25835ff044 100644 --- a/input/reference_sets/main/2-Methyl-1-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.119540579523568 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.999648 + - -1.465208 + - -0.086132 + - - -0.884883 + - -0.001057 + - 0.332739 + - - -2.167033 + - 0.768762 + - 0.009218 + - - 0.312585 + - 0.700006 + - -0.318218 + - - 1.960572 + - 0.05576 + - 0.126672 + - - -1.871855 + - -1.941979 + - 0.38593 + - - -1.120772 + - -1.553993 + - -1.179268 + - - -0.108065 + - -2.037726 + - 0.209171 + - - -0.726672 + - 0.030716 + - 1.424917 + - - -3.037547 + - 0.311099 + - 0.503066 + - - -2.104583 + - 1.816674 + - 0.341224 + - - -2.362879 + - 0.770997 + - -1.075969 + - - 0.342548 + - 1.754808 + - -0.004341 + - - 0.211473 + - 0.702451 + - -1.41577 + - - 1.931476 + - -1.050873 + - -0.642007 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanol.yml b/input/reference_sets/main/2-Methyl-1-propanol.yml index 5f17c53e8c..b1072dbc84 100644 --- a/input/reference_sets/main/2-Methyl-1-propanol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanol.yml @@ -16,13 +16,102 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.079659564036305 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.699257 + - 0.802376 + - 0.013843 + - - -0.4501 + - -0.004465 + - -0.334453 + - - -0.56323 + - -1.455751 + - 0.127915 + - - 0.793582 + - 0.663662 + - 0.239963 + - - 1.934538 + - -0.036859 + - -0.185624 + - - -1.633209 + - 1.837451 + - -0.356445 + - - -2.598008 + - 0.345761 + - -0.427047 + - - -1.851174 + - 0.844087 + - 1.105472 + - - -0.326285 + - -0.002153 + - -1.431993 + - - 0.351177 + - -2.013076 + - -0.116797 + - - -0.711668 + - -1.50624 + - 1.220034 + - - -1.417621 + - -1.958837 + - -0.350201 + - - 0.713013 + - 0.675391 + - 1.347667 + - - 0.822539 + - 1.721046 + - -0.09273 + - - 2.706018 + - 0.33852 + - 0.244472 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -67.9772083840457 + value: -67.97720838404568 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-12-propanediamine.yml b/input/reference_sets/main/2-Methyl-12-propanediamine.yml index 50e06c85da..24b16a3764 100644 --- a/input/reference_sets/main/2-Methyl-12-propanediamine.yml +++ b/input/reference_sets/main/2-Methyl-12-propanediamine.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {1,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.656796719435203 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.468706 + - -1.526744 + - -0.196746 + - - -0.433561 + - -0.010682 + - 0.027935 + - - -0.485984 + - 0.228059 + - 1.468386 + - - -1.654707 + - 0.637842 + - -0.622776 + - - 0.8504 + - 0.585088 + - -0.597029 + - - 2.046327 + - 0.06798 + - 0.049991 + - - -1.398078 + - -1.945259 + - 0.214838 + - - 0.369313 + - -2.019114 + - 0.321122 + - - -0.410573 + - -1.776379 + - -1.268327 + - - 0.43257 + - -0.009982 + - 1.847079 + - - -0.597018 + - 1.227441 + - 1.639615 + - - -1.642972 + - 1.73153 + - -0.482169 + - - -2.57717 + - 0.247515 + - -0.168768 + - - -1.685304 + - 0.438572 + - -1.704877 + - - 0.831005 + - 0.428226 + - -1.696126 + - - 0.822128 + - 1.676443 + - -0.437535 + - - 2.287732 + - -0.851719 + - -0.311603 + - - 2.847132 + - 0.667144 + - -0.128615 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml index 766afc98b8..645d1f46bd 100644 --- a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml +++ b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.543444851125065 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.799394 + - 0.925713 + - 1.26546 + - - 0.670998 + - 0.084362 + - -0.005802 + - - -0.920757 + - -0.859374 + - -0.013166 + - - -2.176586 + - 0.439523 + - 0.0125 + - - 1.751017 + - -1.002514 + - -0.027395 + - - 0.788065 + - 0.964461 + - -1.25167 + - - 1.785058 + - 1.419104 + - 1.293476 + - - 0.036762 + - 1.717829 + - 1.309613 + - - 0.698846 + - 0.300156 + - 2.164365 + - - -3.146178 + - -0.077456 + - 0.008894 + - - -2.129088 + - 1.084161 + - -0.876974 + - - -2.121001 + - 1.056454 + - 0.920951 + - - 2.749226 + - -0.536646 + - -0.024719 + - - 1.676082 + - -1.65616 + - 0.854872 + - - 1.668051 + - -1.628707 + - -0.92865 + - - 0.025174 + - 1.757453 + - -1.264558 + - - 1.773504 + - 1.45862 + - -1.273354 + - - 0.679347 + - 0.366854 + - -2.168462 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -129,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.518147416956452 + value: -30.518147416956445 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-butanethiol.yml b/input/reference_sets/main/2-Methyl-2-butanethiol.yml index 63ea6e30a7..91bd935261 100644 --- a/input/reference_sets/main/2-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.536071668067915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.127845 + - -0.855104 + - -1.45936 + - - -0.24456 + - -0.395646 + - -0.002577 + - - -0.942974 + - 1.320426 + - -0.080497 + - - -1.215446 + - -1.305003 + - 0.754103 + - - 1.123344 + - -0.402411 + - 0.707269 + - - 2.238219 + - 0.402674 + - 0.052035 + - - 0.491235 + - -0.172167 + - -2.05888 + - - 0.3339 + - -1.854844 + - -1.495714 + - - -1.119075 + - -0.919201 + - -1.932462 + - - -1.029188 + - 1.512687 + - 1.252354 + - - -0.844554 + - -2.343522 + - 0.749696 + - - -2.213148 + - -1.290148 + - 0.292659 + - - -1.319442 + - -0.99146 + - 1.804467 + - - 1.437207 + - -1.458352 + - 0.796534 + - - 0.972619 + - -0.047598 + - 1.741384 + - - 1.93004 + - 1.447724 + - -0.09911 + - - 2.523094 + - -0.012456 + - -0.926376 + - - 3.138147 + - 0.397779 + - 0.684345 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-propanamine.yml b/input/reference_sets/main/2-Methyl-2-propanamine.yml index f7f314d87f..b44bad5a00 100644 --- a/input/reference_sets/main/2-Methyl-2-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-2-propanamine.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.292616843686098 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.255968 + - -0.805902 + - 0.336161 + - - 4.0e-05 + - -0.006045 + - -0.021115 + - - 0.001217 + - 0.189976 + - -1.473216 + - - 0.00383 + - 1.326224 + - 0.748215 + - - 1.250823 + - -0.813606 + - 0.337154 + - - -1.272012 + - -1.756597 + - -0.216211 + - - -2.166606 + - -0.243601 + - 0.071902 + - - -1.296763 + - -1.021183 + - 1.414698 + - - -0.811221 + - 0.740012 + - -1.749989 + - - 0.81724 + - 0.735006 + - -1.749344 + - - -0.885255 + - 1.925356 + - 0.492566 + - - 0.896783 + - 1.919878 + - 0.493271 + - - 0.002919 + - 1.170462 + - 1.838819 + - - 1.261461 + - -1.764384 + - -0.215208 + - - 2.16511 + - -0.256915 + - 0.073617 + - - 1.28944 + - -1.029132 + - 1.415722 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-propanethiol.yml b/input/reference_sets/main/2-Methyl-2-propanethiol.yml index e5214b66da..32f9be4d9b 100644 --- a/input/reference_sets/main/2-Methyl-2-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-propanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.61708158785157 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.836566 + - 0.723992 + - 1.257284 + - - 0.344583 + - 0.004334 + - 0.000113 + - - -1.506336 + - -0.075832 + - 0.000203 + - - 0.83663 + - 0.719713 + - -1.259472 + - - 0.814414 + - -1.453617 + - 0.002604 + - - 0.488506 + - 1.768213 + - 1.281352 + - - 0.475946 + - 0.223233 + - 2.167261 + - - 1.939114 + - 0.736847 + - 1.280298 + - - -1.72047 + - 1.2563 + - -0.002066 + - - 0.476055 + - 0.215863 + - -2.16776 + - - 0.488571 + - 1.763847 + - -1.287108 + - - 1.939178 + - 0.73249 + - -1.282474 + - - 0.456685 + - -1.987827 + - 0.8958 + - - 1.915359 + - -1.487943 + - 0.00269 + - - 0.45673 + - -1.990861 + - -0.888789 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml index 881b6e50b6..ca8158b46e 100644 --- a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml +++ b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 83.57606339985507 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.995478 + - 0.037057 + - 0.000138 + - - 0.550845 + - 0.017403 + - -5.5e-05 + - - -0.188929 + - 1.105126 + - 0.00108 + - - -1.409211 + - 0.593937 + - 0.000363 + - - -1.39569 + - -0.753094 + - -0.001149 + - - -0.145007 + - -1.099806 + - -0.001392 + - - 2.358066 + - 0.554191 + - 0.897344 + - - 2.358278 + - 0.556224 + - -0.895807 + - - 2.336803 + - -1.003401 + - -0.001001 + - - -2.314974 + - 1.19513 + - 0.000932 + isotopes: + - 12 + - 14 + - 14 + - 12 + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - N + - C + - N + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylpropanamide.yml b/input/reference_sets/main/2-Methylpropanamide.yml index 75bea6eef6..a719e98f6c 100644 --- a/input/reference_sets/main/2-Methylpropanamide.yml +++ b/input/reference_sets/main/2-Methylpropanamide.yml @@ -16,13 +16,102 @@ adjacency_list: | 14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.58086765975836 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.464921 + - -1.207845 + - 0.279991 + - - 0.613195 + - 0.042414 + - 0.474254 + - - 1.221827 + - 1.261146 + - -0.231529 + - - -0.795505 + - -0.18634 + - -0.077073 + - - -1.796973 + - 0.416081 + - 0.623086 + - - -1.003943 + - -0.823253 + - -1.088576 + - - 1.057954 + - -2.06246 + - 0.840188 + - - 1.482435 + - -1.484769 + - -0.783714 + - - 2.496543 + - -1.032144 + - 0.619594 + - - 0.538681 + - 0.265274 + - 1.553155 + - - 0.610456 + - 2.163737 + - -0.080239 + - - 1.291645 + - 1.075396 + - -1.314073 + - - 2.233783 + - 1.465176 + - 0.149285 + - - -1.625574 + - 0.944668 + - 1.464936 + - - -2.742012 + - 0.344731 + - 0.26943 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -66.95813908544989 + value: -66.95813908544986 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methylthiophene.yml b/input/reference_sets/main/2-Methylthiophene.yml index ca5abad344..dfa1db7cc2 100644 --- a/input/reference_sets/main/2-Methylthiophene.yml +++ b/input/reference_sets/main/2-Methylthiophene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.588357492698904 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.272703 + - 0.103763 + - -4.2e-05 + - - 0.779574 + - 0.218631 + - -3.4e-05 + - - -0.231491 + - -1.189433 + - -0.000189 + - - -1.671091 + - -0.24386 + - -9.3e-05 + - - -1.389842 + - 1.092602 + - 5.2e-05 + - - 0.014276 + - 1.354853 + - 8.6e-05 + - - 2.721605 + - 1.106538 + - 8.9e-05 + - - 2.641037 + - -0.431786 + - -0.888646 + - - 2.64103 + - -0.432016 + - 0.888425 + - - -2.647225 + - -0.726054 + - -0.000149 + - - -2.156711 + - 1.867619 + - 0.000133 + - - 0.448107 + - 2.356005 + - 0.000196 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanethiol.yml b/input/reference_sets/main/2-Propanethiol.yml index 9748d9f671..b103ae2fc8 100644 --- a/input/reference_sets/main/2-Propanethiol.yml +++ b/input/reference_sets/main/2-Propanethiol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.461030920034442 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086421 + - 1.268281 + - -0.111634 + - - 0.40202 + - -1.9e-05 + - 0.387089 + - - 1.086367 + - -1.268372 + - -0.111577 + - - -1.397034 + - 1.0e-05 + - 0.019949 + - - 0.594159 + - 2.168958 + - 0.280499 + - - 1.061101 + - 1.318288 + - -1.212349 + - - 2.143419 + - 1.283937 + - 0.199676 + - - 0.414119 + - 6.0e-06 + - 1.489632 + - - 0.594067 + - -2.16901 + - 0.280598 + - - 1.061045 + - -1.318427 + - -1.212289 + - - 2.143364 + - -1.284058 + - 0.199734 + - - -1.275023 + - -2.4e-05 + - -1.32481 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -315,7 +389,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.46641430415091 + value: -16.466414304150902 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Propanol.yml b/input/reference_sets/main/2-Propanol.yml index 12851f38a5..fdbe47ca04 100644 --- a/input/reference_sets/main/2-Propanol.yml +++ b/input/reference_sets/main/2-Propanol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.897356374926744 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.183691 + - -0.792263 + - 0.103448 + - - 0.001553 + - 0.051101 + - -0.355381 + - - -0.066861 + - 1.359603 + - 0.171603 + - - 1.331596 + - -0.532868 + - 0.087615 + - - -1.202687 + - -0.853111 + - 1.202631 + - - -2.136555 + - -0.350982 + - -0.231583 + - - -1.129536 + - -1.813269 + - -0.30383 + - - -0.006465 + - 0.089022 + - -1.46484 + - - -0.902379 + - 1.750268 + - -0.098217 + - - 1.477051 + - -1.541 + - -0.327119 + - - 1.369786 + - -0.594512 + - 1.186145 + - - 2.158763 + - 0.108686 + - -0.247498 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propynyl.yml b/input/reference_sets/main/2-Propynyl.yml index 5dc8c040b2..3fbe8592ee 100644 --- a/input/reference_sets/main/2-Propynyl.yml +++ b/input/reference_sets/main/2-Propynyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 96.52176655725415 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.259216 + - -5.0e-06 + - -3.9e-05 + - - -0.114779 + - 3.1e-05 + - -9.1e-05 + - - -1.343878 + - 6.2e-05 + - -0.000138 + - - 1.816765 + - 0.939439 + - -1.8e-05 + - - 1.816716 + - -0.939478 + - -1.8e-05 + - - -2.417823 + - 9.0e-05 + - -0.000178 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml index 791b560969..c5f5ab4c0a 100644 --- a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml +++ b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.386257347666067 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.808268 + - -1.523346 + - 0.226365 + - - -0.797955 + - -0.005479 + - 0.011163 + - - -0.87208 + - 0.712733 + - 1.363254 + - - -2.006776 + - 0.394007 + - -0.848572 + - - 0.467236 + - 0.425292 + - -0.760526 + - - 2.083737 + - 0.079929 + - 0.014056 + - - -1.74534 + - -1.839913 + - 0.710071 + - - 0.023745 + - -1.83962 + - 0.873646 + - - -0.725781 + - -2.063689 + - -0.731104 + - - -0.90468 + - 1.806094 + - 1.22952 + - - -1.778524 + - 0.413775 + - 1.912422 + - - 0.002471 + - 0.473087 + - 1.98603 + - - -2.022274 + - 1.47956 + - -1.035982 + - - -2.948583 + - 0.127712 + - -0.343959 + - - -1.992237 + - -0.117813 + - -1.824179 + - - 0.460131 + - 1.518726 + - -0.89441 + - - 0.464287 + - -0.01453 + - -1.769915 + - - 2.120861 + - -1.241977 + - -0.245955 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Butanedione.yml b/input/reference_sets/main/23-Butanedione.yml index 2812709be4..0e2930004d 100644 --- a/input/reference_sets/main/23-Butanedione.yml +++ b/input/reference_sets/main/23-Butanedione.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.970120395693876 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.889213 + - -0.555614 + - 0.000384 + - - 0.691334 + - 0.350132 + - 0.000384 + - - 0.744687 + - 1.554764 + - 0.000388 + - - -0.691285 + - -0.350084 + - 0.000379 + - - -0.744638 + - -1.554716 + - 0.000375 + - - -1.889164 + - 0.555662 + - 0.000382 + - - 1.860425 + - -1.215324 + - -0.879536 + - - 2.80676 + - 0.04415 + - 0.000384 + - - 1.860425 + - -1.215325 + - 0.880303 + - - -2.806711 + - -0.044102 + - 0.000375 + - - -1.860379 + - 1.215366 + - 0.880306 + - - -1.860374 + - 1.215378 + - -0.879533 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dihydrothiophene.yml b/input/reference_sets/main/23-Dihydrothiophene.yml index 50bd164cff..662e5a5a98 100644 --- a/input/reference_sets/main/23-Dihydrothiophene.yml +++ b/input/reference_sets/main/23-Dihydrothiophene.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.28549503692518 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.053068 + - -1.259931 + - 0.213448 + - - -1.374574 + - -0.57713 + - -0.168674 + - - -1.172975 + - 0.902481 + - 0.046332 + - - 0.106323 + - 1.285145 + - 0.085511 + - - 1.283008 + - -0.02408 + - -0.040843 + - - 0.16148 + - -2.153325 + - -0.38735 + - - -0.049864 + - -1.544943 + - 1.276588 + - - -2.2083 + - -0.984084 + - 0.42406 + - - -1.62007 + - -0.76155 + - -1.231093 + - - -2.006659 + - 1.605753 + - 0.089864 + - - 0.467471 + - 2.311859 + - 0.164994 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -156,7 +225,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.383457315918115 + value: 57.3834573159181 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/23-Dimethylbutane.yml b/input/reference_sets/main/23-Dimethylbutane.yml index c4017404d1..7c9ab7e391 100644 --- a/input/reference_sets/main/23-Dimethylbutane.yml +++ b/input/reference_sets/main/23-Dimethylbutane.yml @@ -21,6 +21,120 @@ adjacency_list: | 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.10667448184572 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.979436 + - -1.208304 + - 0.839205 + - - -0.705223 + - -0.31887 + - -0.375691 + - - -1.810288 + - 0.727281 + - -0.535454 + - - 0.705234 + - 0.318864 + - -0.375684 + - - 1.810302 + - -0.72729 + - -0.535409 + - - 0.979425 + - 1.208318 + - 0.839203 + - - -1.954639 + - -1.70919 + - 0.739283 + - - -0.217875 + - -1.992921 + - 0.960589 + - - -1.009049 + - -0.619768 + - 1.77015 + - - -0.742346 + - -0.966099 + - -1.271028 + - - -1.885029 + - 1.37769 + - 0.350699 + - - -2.791076 + - 0.24512 + - -0.66832 + - - -1.631198 + - 1.37135 + - -1.410617 + - - 0.742374 + - 0.966078 + - -1.27103 + - - 1.885027 + - -1.377684 + - 0.350756 + - - 2.791093 + - -0.24513 + - -0.668266 + - - 1.631228 + - -1.371373 + - -1.410565 + - - 1.009022 + - 0.619798 + - 1.770158 + - - 0.217862 + - 1.992936 + - 0.96056 + - - 1.95463 + - 1.709203 + - 0.73929 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/25-Dihydrothiophene.yml b/input/reference_sets/main/25-Dihydrothiophene.yml index 2b01942390..fe71ac830c 100644 --- a/input/reference_sets/main/25-Dihydrothiophene.yml +++ b/input/reference_sets/main/25-Dihydrothiophene.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.037565215117475 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.006518 + - -1.344501 + - 0.000136 + - - -1.25245 + - -1.8e-05 + - 0.000274 + - - -0.006557 + - 1.344501 + - 0.000135 + - - 1.332323 + - 0.66584 + - -8.0e-06 + - - 1.332343 + - -0.6658 + - -8.0e-06 + - - -0.13768 + - -1.983589 + - -0.888349 + - - -0.137488 + - -1.983592 + - 0.888647 + - - -0.137546 + - 1.983589 + - 0.888645 + - - -0.137738 + - 1.983584 + - -0.888351 + - - 2.247766 + - 1.263401 + - -0.000107 + - - 2.247803 + - -1.263335 + - -0.000105 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml index 189cf1f641..d166862565 100644 --- a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml +++ b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.667573498112148 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.415216 + - 1.163833 + - 0.225173 + - - 1.01874 + - 0.99752 + - -0.349317 + - - 0.607919 + - -0.784796 + - -0.430556 + - - 0.725924 + - -1.309265 + - 0.97232 + - - -1.201609 + - -0.606104 + - -0.760332 + - - -1.915678 + - -0.002386 + - 0.401543 + - - -2.711811 + - 1.064868 + - 0.332911 + - - 2.651292 + - 2.230133 + - 0.351799 + - - 3.180463 + - 0.719412 + - -0.429409 + - - 2.473564 + - 0.673167 + - 1.207164 + - - 0.931892 + - 1.390556 + - -1.375307 + - - 0.260584 + - 1.482173 + - 0.2846 + - - -1.525478 + - -1.645263 + - -0.93014 + - - -1.326689 + - -0.040888 + - -1.697188 + - - -1.727652 + - -0.494622 + - 1.361592 + - - -2.907361 + - 1.578638 + - -0.613986 + - - -3.20792 + - 1.458199 + - 1.223502 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-1-butanethiol.yml b/input/reference_sets/main/3-Methyl-1-butanethiol.yml index 5fd24ba318..e70f112d57 100644 --- a/input/reference_sets/main/3-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-1-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.03987361505998 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.398613 + - -1.427642 + - -0.306438 + - - -1.16146 + - -0.03609 + - 0.281961 + - - -2.486173 + - 0.681541 + - 0.540908 + - - -0.253678 + - 0.828015 + - -0.6019 + - - 1.123262 + - 0.251931 + - -0.921737 + - - 2.200765 + - -0.056641 + - 0.520948 + - - -2.079112 + - -2.013642 + - 0.329976 + - - -0.465861 + - -2.004644 + - -0.404552 + - - -1.855115 + - -1.358728 + - -1.308212 + - - -0.65266 + - -0.156845 + - 1.254968 + - - -3.126459 + - 0.103304 + - 1.224484 + - - -3.045475 + - 0.82664 + - -0.398419 + - - -2.323407 + - 1.673384 + - 0.989854 + - - -0.768514 + - 1.017186 + - -1.562461 + - - -0.12141 + - 1.810784 + - -0.119573 + - - 1.051259 + - -0.671122 + - -1.515528 + - - 1.692166 + - 0.968263 + - -1.532726 + - - 1.552015 + - -1.140952 + - 0.991571 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanethiol.yml b/input/reference_sets/main/3-Methyl-2-butanethiol.yml index 29f7540bab..9e6846a1e3 100644 --- a/input/reference_sets/main/3-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-2-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.284202500137482 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.176018 + - 1.613114 + - 0.427096 + - - 0.447142 + - 0.282595 + - 0.587784 + - - 1.342833 + - -1.07692 + - -0.267581 + - - -1.057905 + - 0.355582 + - 0.249522 + - - -1.34113 + - 0.648223 + - -1.223764 + - - -1.806112 + - -0.893086 + - 0.713334 + - - 1.210911 + - 1.932364 + - -0.626055 + - - 0.66409 + - 2.403102 + - 0.999785 + - - 2.211457 + - 1.538145 + - 0.786885 + - - 0.526545 + - -0.024257 + - 1.644119 + - - 1.411516 + - -0.489219 + - -1.480053 + - - -1.438902 + - 1.210955 + - 0.838361 + - - -1.008349 + - -0.187346 + - -1.859678 + - - -2.42119 + - 0.778281 + - -1.388656 + - - -0.842926 + - 1.565699 + - -1.57165 + - - -2.886839 + - -0.792443 + - 0.53145 + - - -1.660918 + - -1.071399 + - 1.790354 + - - -1.448887 + - -1.783279 + - 0.172976 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -129,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.855551963807052 + value: -30.855551963807045 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methyl-2-butanone.yml b/input/reference_sets/main/3-Methyl-2-butanone.yml index d0faa92124..3272e2542c 100644 --- a/input/reference_sets/main/3-Methyl-2-butanone.yml +++ b/input/reference_sets/main/3-Methyl-2-butanone.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.52012844068071 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.946478 + - -0.518005 + - 0.431577 + - - 0.747428 + - 0.27194 + - -0.046784 + - - -0.625938 + - -0.228728 + - 0.400156 + - - -1.069027 + - -1.361023 + - -0.539475 + - - -1.644918 + - 0.904658 + - 0.433228 + - - 0.86928 + - 1.246512 + - -0.748744 + - - 2.836552 + - -0.238422 + - -0.145254 + - - 1.772812 + - -1.602129 + - 0.367135 + - - 2.119992 + - -0.281213 + - 1.493995 + - - -0.509442 + - -0.655072 + - 1.412342 + - - -0.348611 + - -2.192754 + - -0.559496 + - - -2.039303 + - -1.767303 + - -0.217529 + - - -1.182262 + - -0.983219 + - -1.567439 + - - -1.736093 + - 1.364457 + - -0.561162 + - - -1.342619 + - 1.695264 + - 1.135452 + - - -2.632774 + - 0.530098 + - 0.740235 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylenepentane.yml b/input/reference_sets/main/3-Methylenepentane.yml index c85eb8fa1d..d6b852574f 100644 --- a/input/reference_sets/main/3-Methylenepentane.yml +++ b/input/reference_sets/main/3-Methylenepentane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.7955549575644761 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.585244 + - -0.02043 + - 5.0e-05 + - - 1.266707 + - 0.739486 + - 8.0e-06 + - - 0.0 + - -0.087619 + - 1.3e-05 + - - -1.266706 + - 0.739487 + - -2.2e-05 + - - -2.585244 + - -0.020429 + - -2.5e-05 + - - 0.0 + - -1.424315 + - 4.6e-05 + - - 2.680747 + - -0.661875 + - -0.889341 + - - 3.434185 + - 0.678669 + - 4.3e-05 + - - 2.680719 + - -0.661824 + - 0.889481 + - - 1.230225 + - 1.413768 + - 0.874906 + - - 1.230251 + - 1.413716 + - -0.874932 + - - -1.230225 + - 1.413724 + - -0.874955 + - - -1.230249 + - 1.413761 + - 0.874883 + - - -2.68072 + - -0.661866 + - -0.889424 + - - -2.680744 + - -0.66183 + - 0.889398 + - - -3.434184 + - 0.67867 + - -5.0e-05 + - - 0.927528 + - -2.000373 + - 7.1e-05 + - - -0.927528 + - -2.000372 + - 4.9e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylisoxazole.yml b/input/reference_sets/main/3-Methylisoxazole.yml index e4b44dc733..ffaabe97c3 100644 --- a/input/reference_sets/main/3-Methylisoxazole.yml +++ b/input/reference_sets/main/3-Methylisoxazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.407548172181897 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.125536 + - 0.024187 + - -2.0e-06 + - - 0.632614 + - 0.025788 + - -0.000129 + - - -0.038506 + - -1.098826 + - -0.000901 + - - -1.360876 + - -0.760973 + - -0.000797 + - - -1.483294 + - 0.564544 + - 3.6e-05 + - - -0.256085 + - 1.146227 + - 0.000509 + - - 2.51621 + - 0.542039 + - -0.888209 + - - 2.516057 + - 0.540839 + - 0.88897 + - - 2.497301 + - -1.008181 + - -0.000665 + - - -2.49886 + - 0.953704 + - 0.000198 + - - -0.009342 + - 2.203871 + - 0.001201 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylthiophene.yml b/input/reference_sets/main/3-Methylthiophene.yml index 2980a9ffc9..c2f2184614 100644 --- a/input/reference_sets/main/3-Methylthiophene.yml +++ b/input/reference_sets/main/3-Methylthiophene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.693725061204475 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.46948 + - -0.195618 + - -4.0e-06 + - - 0.977473 + - -0.028034 + - 2.0e-06 + - - 0.073176 + - -1.057796 + - 3.3e-05 + - - -1.555746 + - -0.500977 + - 3.2e-05 + - - -1.046285 + - 1.141126 + - -1.0e-05 + - - 0.316022 + - 1.244359 + - -2.3e-05 + - - 2.752808 + - -1.257044 + - 9.0e-06 + - - 2.920892 + - 0.27552 + - 0.886969 + - - 2.920881 + - 0.275495 + - -0.886995 + - - 0.288263 + - -2.125756 + - 5.6e-05 + - - -1.778941 + - 1.946616 + - -2.4e-05 + - - 0.844248 + - 2.199221 + - -4.9e-05 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -93,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.925332941460084 + value: 18.925332941460077 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/34-Dihydro-2H-pyran.yml b/input/reference_sets/main/34-Dihydro-2H-pyran.yml index ba7e193683..c9de9b8cf1 100644 --- a/input/reference_sets/main/34-Dihydro-2H-pyran.yml +++ b/input/reference_sets/main/34-Dihydro-2H-pyran.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.408223183518508 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.492626 + - -1.229486 + - 0.295146 + - - -0.883381 + - -1.009737 + - -0.318737 + - - -1.436128 + - 0.347676 + - 0.120265 + - - -0.341852 + - 1.379208 + - 0.058206 + - - 0.945006 + - 1.034399 + - -0.073955 + - - 1.416387 + - -0.230991 + - -0.096824 + - - 0.415381 + - -1.227666 + - 1.399129 + - - 0.92935 + - -2.188383 + - -0.014668 + - - -0.786747 + - -1.03881 + - -1.416333 + - - -1.552697 + - -1.833374 + - -0.028116 + - - -2.275758 + - 0.645669 + - -0.528285 + - - -1.852481 + - 0.281566 + - 1.141568 + - - -0.592257 + - 2.441424 + - 0.082985 + - - 1.750047 + - 1.764598 + - -0.185335 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -105,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.86623250056607 + value: -28.866232500566063 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/4-Methylene-2-oxetanone.yml b/input/reference_sets/main/4-Methylene-2-oxetanone.yml index 7ca357b44f..ef6c3bbe8b 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -11,13 +11,77 @@ adjacency_list: | 9 H u0 p0 c0 {6,S} 10 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.34628893901777 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.212396 + - -0.193944 + - 0.0 + - - 1.045506 + - -0.011797 + - 0.0 + - - 0.057062 + - 1.151725 + - 0.0 + - - 0.04348 + - -0.957605 + - 0.0 + - - -0.945481 + - 0.026948 + - 0.0 + - - -2.254617 + - -0.158665 + - 0.0 + - - 0.092074 + - 1.77947 + - -0.901044 + - - 0.092074 + - 1.77947 + - 0.901044 + - - -2.924864 + - 0.700306 + - 0.0 + - - -2.673851 + - -1.165461 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.27863266612565 + value: -45.27863266612564 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/4-Methylthiazole.yml b/input/reference_sets/main/4-Methylthiazole.yml index bee40b0d74..4494e8cce3 100644 --- a/input/reference_sets/main/4-Methylthiazole.yml +++ b/input/reference_sets/main/4-Methylthiazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 49.79717646576974 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.434907 + - -0.166612 + - -7.6e-05 + - - 0.944265 + - -0.033702 + - -1.3e-05 + - - 0.042385 + - -1.064547 + - 0.000281 + - - -1.565238 + - -0.45114 + - 0.000242 + - - -0.914145 + - 1.151118 + - -0.000168 + - - 0.378351 + - 1.219616 + - -0.000265 + - - 2.743202 + - -1.220345 + - 0.000143 + - - 2.862524 + - 0.325958 + - 0.885852 + - - 2.862412 + - 0.325557 + - -0.88628 + - - 0.246426 + - -2.133369 + - 0.000515 + - - -1.573671 + - 2.021684 + - -0.000327 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - N + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Thiazolecarbonitrile.yml b/input/reference_sets/main/4-Thiazolecarbonitrile.yml index 3e1a2ea0b5..9f9b987233 100644 --- a/input/reference_sets/main/4-Thiazolecarbonitrile.yml +++ b/input/reference_sets/main/4-Thiazolecarbonitrile.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {5,S} 9 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 98.35741576679081 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.237787 + - -0.143323 + - 0.0 + - - 2.085795 + - -0.043186 + - 0.0 + - - 0.652036 + - 0.047289 + - 0.0 + - - -0.180865 + - -1.045347 + - 0.0 + - - -1.807506 + - -0.517054 + - 0.0 + - - -1.250321 + - 1.124549 + - -0.0 + - - 0.034246 + - 1.27097 + - -0.0 + - - 0.095976 + - -2.097349 + - 0.0 + - - -1.959684 + - 1.954335 + - -0.0 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - S + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml index 80a8118a63..3b9f62bde3 100644 --- a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml +++ b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml @@ -14,13 +14,92 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.290398068361792 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.152009 + - 0.006502 + - -0.003334 + - - 0.667542 + - 0.10752 + - -0.001229 + - - -0.020461 + - 1.172516 + - 0.030379 + - - -1.420975 + - 0.770334 + - 0.017391 + - - -1.384604 + - -0.776163 + - -0.029094 + - - 0.011026 + - -1.077714 + - -0.037303 + - - 2.49126 + - -0.521761 + - -0.906174 + - - 2.588567 + - 1.010411 + - 0.027146 + - - 2.490144 + - -0.575098 + - 0.866538 + - - -1.934024 + - 1.153716 + - 0.913663 + - - -1.932893 + - 1.206902 + - -0.854877 + - - -1.842794 + - -1.199386 + - -0.935492 + - - -1.843893 + - -1.253069 + - 0.84967 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.872041913491294 + value: -29.872041913491287 class: ThermoData xyz_dict: coords: @@ -99,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.94230356326448 + value: -30.942303563264474 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/5-Methylisoxazole.yml b/input/reference_sets/main/5-Methylisoxazole.yml index 9ba13776d3..393ec02b8e 100644 --- a/input/reference_sets/main/5-Methylisoxazole.yml +++ b/input/reference_sets/main/5-Methylisoxazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.605429954170127 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.099124 + - 0.010457 + - 0.000125 + - - 0.616312 + - 0.108531 + - 0.000197 + - - -0.259669 + - 1.154274 + - -0.000862 + - - -1.529166 + - 0.512495 + - 1.2e-05 + - - -1.413524 + - -0.788049 + - 0.001449 + - - -0.071086 + - -1.038902 + - 0.001563 + - - 2.45175 + - -0.534578 + - -0.887814 + - - 2.451971 + - -0.53255 + - 0.889218 + - - 2.544224 + - 1.012782 + - -0.001072 + - - -0.033272 + - 2.216202 + - -0.002074 + - - -2.523196 + - 0.958011 + - -0.000363 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -87,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.016964361733564 + value: 8.01696436173356 class: ThermoData xyz_dict: coords: @@ -156,7 +225,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 39.60462654376908 + value: 39.60462654376907 class: ThermoData xyz_dict: coords: @@ -294,7 +363,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.341038074002034 + value: 15.34103807400203 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetaldehyde.yml b/input/reference_sets/main/Acetaldehyde.yml index 98850c1ec8..1d828c74b1 100644 --- a/input/reference_sets/main/Acetaldehyde.yml +++ b/input/reference_sets/main/Acetaldehyde.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.53455283615519 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.162931 + - -0.146785 + - 3.5e-05 + - - -0.239279 + - 0.393775 + - 2.0e-06 + - - -1.233444 + - -0.279644 + - -0.000742 + - - 1.703086 + - 0.225906 + - 0.884921 + - - 1.703592 + - 0.227109 + - -0.884034 + - - 1.151516 + - -1.24431 + - -0.000715 + - - -0.310945 + - 1.513298 + - 0.000744 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldoxime.yml b/input/reference_sets/main/Acetaldoxime.yml index a1464a9261..baecf64940 100644 --- a/input/reference_sets/main/Acetaldoxime.yml +++ b/input/reference_sets/main/Acetaldoxime.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.667923750297067 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.829854 + - -0.093124 + - 6.0e-06 + - - 0.414013 + - 0.377724 + - 9.2e-05 + - - -0.544038 + - -0.457741 + - -0.000118 + - - -1.771642 + - 0.157137 + - 5.0e-06 + - - 2.365438 + - 0.282228 + - 0.8862 + - - 2.365467 + - 0.282639 + - -0.885996 + - - 1.865609 + - -1.190561 + - -0.000248 + - - 0.197566 + - 1.457706 + - 0.000339 + - - -2.390198 + - -0.579065 + - -0.000176 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetic acid.yml b/input/reference_sets/main/Acetic acid.yml index 0bb41ddf6e..29ade51a06 100644 --- a/input/reference_sets/main/Acetic acid.yml +++ b/input/reference_sets/main/Acetic acid.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -93.4474110951613 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.38822 + - -0.122759 + - 0.000488 + - - -0.094487 + - 0.12299 + - -0.002326 + - - -0.629919 + - 1.198404 + - -0.013175 + - - 1.919316 + - 0.834725 + - -0.008945 + - - 1.667296 + - -0.702337 + - 0.891895 + - - 1.667728 + - -0.720025 + - -0.879029 + - - -0.789798 + - -1.026206 + - 0.00896 + - - -1.727009 + - -0.783503 + - 0.006313 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetonyl.yml b/input/reference_sets/main/Acetonyl.yml index 679e32526a..edb1df9510 100644 --- a/input/reference_sets/main/Acetonyl.yml +++ b/input/reference_sets/main/Acetonyl.yml @@ -11,6 +11,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.330251201398955 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.353918 + - -0.357219 + - -4.7e-05 + - - -0.083813 + - 0.125461 + - -0.000742 + - - -0.360011 + - 1.320004 + - -0.002586 + - - -1.13321 + - -0.867556 + - 0.000842 + - - 2.027513 + - 0.508221 + - -0.001433 + - - 1.555233 + - -0.979082 + - -0.886073 + - - 1.555307 + - -0.976296 + - 0.887911 + - - -2.170464 + - -0.525541 + - 0.000353 + - - -0.919826 + - -1.939417 + - 0.002496 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index 0b6ee4a0fb..5282c96aff 100644 --- a/input/reference_sets/main/Acetyl chloride.yml +++ b/input/reference_sets/main/Acetyl chloride.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.45920910275256 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.314402 + - -0.991779 + - -0.000136 + - - 0.466953 + - 0.245237 + - 0.000486 + - - 0.82963 + - 1.368735 + - 0.003013 + - - -1.293541 + - -0.147023 + - -0.003227 + - - 1.0812 + - -1.595934 + - -0.888 + - - 2.373119 + - -0.705611 + - 0.002181 + - - 1.078131 + - -1.598929 + - 0.884869 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -63,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -58.45503616132602 + value: -58.45503616132601 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index 9739ce78d5..8c51f2d4f0 100644 --- a/input/reference_sets/main/Acetyl.yml +++ b/input/reference_sets/main/Acetyl.yml @@ -8,13 +8,57 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.092708596766332 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.160565 + - -0.097976 + - -1.3e-05 + - - -0.249739 + - 0.431193 + - -4.4e-05 + - - -1.263599 + - -0.170358 + - 5.7e-05 + - - 1.683338 + - 0.292764 + - -0.884669 + - - 1.175679 + - -1.199474 + - 0.000109 + - - 1.68337 + - 0.292959 + - 0.884538 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.6701324613160056 + value: -2.6701324613160047 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetylene.yml b/input/reference_sets/main/Acetylene.yml index 187cf8300c..4fb4831dbf 100644 --- a/input/reference_sets/main/Acetylene.yml +++ b/input/reference_sets/main/Acetylene.yml @@ -5,13 +5,47 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 64.91495909143374 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.603392 + - - 0.0 + - 0.0 + - -0.603392 + - - 0.0 + - 0.0 + - 1.677976 + - - 0.0 + - 0.0 + - -1.677976 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.450668696434924 + value: 55.45066869643491 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Allene.yml b/input/reference_sets/main/Allene.yml index 3f7df80434..405694d5dd 100644 --- a/input/reference_sets/main/Allene.yml +++ b/input/reference_sets/main/Allene.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.171387101711154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.0e-06 + - -0.0 + - 1.307691 + - - -2.0e-06 + - -1.0e-06 + - -0.0 + - - -0.0 + - -2.0e-06 + - -1.307691 + - - 0.937299 + - 2.0e-06 + - 1.872104 + - - -0.937305 + - -2.0e-06 + - 1.872102 + - - 2.0e-06 + - -0.937305 + - -1.872103 + - - -2.0e-06 + - 0.9373 + - -1.872104 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index 7b99c34db6..11019b20df 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.40966513729931 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.228813 + - -0.0 + - 0.197941 + - - 0.0 + - 0.0 + - -0.442619 + - - -1.228813 + - -0.0 + - 0.197941 + - - 1.294427 + - -0.0 + - 1.289761 + - - 2.16378 + - 0.0 + - -0.365456 + - - 0.0 + - 0.0 + - -1.538957 + - - -2.16378 + - 0.0 + - -0.365456 + - - -1.294427 + - -0.0 + - 1.289761 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -124,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.055965194755224 + value: 58.05596519475521 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index b4d85ada54..db8def725a 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.896103313155955 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.152534 + - - -0.801262 + - 0.0 + - -0.500098 + - - 0.801262 + - -0.0 + - -0.500098 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -40,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.44491671858235 + value: 44.444916718582334 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index c46c0d9437..7366fb5a20 100644 --- a/input/reference_sets/main/Aminomethyl.yml +++ b/input/reference_sets/main/Aminomethyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.880907291542805 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.724257 + - 0.101091 + - -0.0 + - - 0.65172 + - -0.098916 + - 0.0 + - - -1.246783 + - -0.111156 + - 0.935987 + - - -1.246783 + - -0.111156 + - -0.935987 + - - 1.136581 + - 0.209176 + - -0.835947 + - - 1.136581 + - 0.209176 + - 0.835947 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index ff344e50e5..8a7b920c93 100644 --- a/input/reference_sets/main/Aminomethylium.yml +++ b/input/reference_sets/main/Aminomethylium.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 172.27929360673434 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.673449 + - - 0.0 + - -0.0 + - -0.600535 + - - 0.950724 + - 0.0 + - 1.217758 + - - -0.950724 + - -0.0 + - 1.217758 + - - -0.870234 + - -0.0 + - -1.141218 + - - 0.870234 + - 0.0 + - -1.141218 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index 5ffb919359..11eef48d07 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.63747660791211 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2e-05 + - -2.6e-05 + - -0.130166 + - - 0.171265 + - -0.922298 + - 0.269064 + - - 0.713082 + - 0.609365 + - 0.269164 + - - -0.88427 + - 0.312775 + - 0.269199 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -79,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.662805618557224 + value: -13.662805618557222 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index 52a4805748..aa5eace4a3 100644 --- a/input/reference_sets/main/Ammonium.yml +++ b/input/reference_sets/main/Ammonium.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 139.49263807076878 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1e-05 + - 5.0e-05 + - -4.2e-05 + - - 0.773613 + - -0.678719 + - -0.012103 + - - 0.327306 + - 0.88608 + - 0.408837 + - - -0.325956 + - 0.165887 + - -0.962136 + - - -0.775007 + - -0.373053 + - 0.565239 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index aa83a02123..1c0b5bf70e 100644 --- a/input/reference_sets/main/Aniline.yml +++ b/input/reference_sets/main/Aniline.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.527960740321966 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.326547 + - -1.4e-05 + - 0.054695 + - - -0.941772 + - -1.2e-05 + - 0.003597 + - - -0.220804 + - -1.206345 + - 0.001329 + - - 1.170709 + - -1.200401 + - -0.002842 + - - 1.880868 + - -6.0e-06 + - -0.004999 + - - 1.170704 + - 1.200386 + - -0.002862 + - - -0.220809 + - 1.206324 + - 0.001309 + - - -2.786371 + - 0.843439 + - -0.261576 + - - -2.786367 + - -0.843475 + - -0.261563 + - - -0.762985 + - -2.155837 + - 0.006846 + - - 1.707136 + - -2.152391 + - -0.00535 + - - 2.972235 + - -4.0e-06 + - -0.008936 + - - 1.707127 + - 2.152378 + - -0.005385 + - - -0.762994 + - 2.155814 + - 0.006811 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index 8d61907bb0..7f18a1b4ac 100644 --- a/input/reference_sets/main/Anisole.yml +++ b/input/reference_sets/main/Anisole.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.826815163278226 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.755408 + - -0.315278 + - 0.000233 + - - 1.750914 + - 0.660224 + - 0.000194 + - - 0.457454 + - 0.270953 + - 0.000131 + - - 0.03451 + - -1.062757 + - 0.000118 + - - -1.332741 + - -1.352654 + - 5.1e-05 + - - -2.280654 + - -0.33544 + - -4.0e-06 + - - -1.850531 + - 0.995025 + - 1.0e-05 + - - -0.496377 + - 1.299565 + - 7.6e-05 + - - 3.713507 + - 0.218764 + - 0.000269 + - - 2.70585 + - -0.956703 + - 0.897842 + - - 2.705917 + - -0.956704 + - -0.897379 + - - 0.754017 + - -1.881721 + - 0.00016 + - - -1.65221 + - -2.397426 + - 4.1e-05 + - - -3.346155 + - -0.572133 + - -5.6e-05 + - - -2.582111 + - 1.806347 + - -3.2e-05 + - - -0.14284 + - 2.332068 + - 8.8e-05 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -117,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.67558251459598 + value: -17.675582514595973 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index de9f3629ed..9ca547fccc 100644 --- a/input/reference_sets/main/Azanide.yml +++ b/input/reference_sets/main/Azanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.18164649425762 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.179794 + - - -0.783633 + - 0.0 + - -0.520532 + - - 0.783633 + - -0.0 + - -0.520532 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index 591e5a7eeb..766d07b10b 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.13617486110071 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.213292 + - 0.246053 + - -0.0 + - - 1.326733 + - 1.326696 + - 0.0 + - - -0.044547 + - 1.0991 + - 0.0 + - - -0.533838 + - -0.213059 + - 0.0 + - - 0.356143 + - -1.291018 + - -0.0 + - - 1.730597 + - -1.062442 + - -0.0 + - - -1.998926 + - -0.458998 + - 0.0 + - - -2.836124 + - 0.406265 + - 0.0 + - - 3.290524 + - 0.427353 + - -0.0 + - - 1.712136 + - 2.348428 + - 0.0 + - - -0.761656 + - 1.92286 + - 0.0 + - - -0.032661 + - -2.313606 + - -0.0 + - - 2.426876 + - -1.903463 + - -0.0 + - - -2.289179 + - -1.540863 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -357,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.673332131450426 + value: 9.673332131450422 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzene.yml b/input/reference_sets/main/Benzene.yml index c654182c25..3c800215ca 100644 --- a/input/reference_sets/main/Benzene.yml +++ b/input/reference_sets/main/Benzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.11890253290995 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.107067 + - -1.39123 + - -0.000251 + - - -1.150917 + - -0.788332 + - -0.000169 + - - -1.257798 + - 0.602589 + - -0.000101 + - - -0.106645 + - 1.390579 + - -0.000116 + - - 1.15134 + - 0.787681 + - -0.000198 + - - 1.258221 + - -0.603239 + - -0.000266 + - - 0.190666 + - -2.48044 + - -0.000304 + - - -2.052386 + - -1.405351 + - -0.000158 + - - -2.242885 + - 1.074773 + - -3.7e-05 + - - -0.190244 + - 2.479789 + - -6.3e-05 + - - 2.052808 + - 1.4047 + - -0.00021 + - - 2.243307 + - -1.075424 + - -0.000331 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -93,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 19.222436218528834 + value: 19.222436218528827 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzenethiol.yml b/input/reference_sets/main/Benzenethiol.yml index eab156b5c7..0e1007dd6e 100644 --- a/input/reference_sets/main/Benzenethiol.yml +++ b/input/reference_sets/main/Benzenethiol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.881124348179554 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.286263 + - -0.085748 + - 0.000242 + - - 0.514768 + - 0.000781 + - 0.000137 + - - -0.1909 + - 1.20941 + - 9.2e-05 + - - -1.58455 + - 1.205766 + - 1.0e-06 + - - -2.290045 + - 0.003998 + - -5.1e-05 + - - -1.587262 + - -1.200489 + - -8.0e-06 + - - -0.194916 + - -1.206951 + - 8.7e-05 + - - 2.516714 + - 1.241262 + - 0.00041 + - - 0.346945 + - 2.160437 + - 0.000125 + - - -2.121457 + - 2.157003 + - -3.1e-05 + - - -3.381678 + - 0.005653 + - -0.000123 + - - -2.127111 + - -2.150006 + - -4.6e-05 + - - 0.34551 + - -2.156681 + - 0.000127 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzyl.yml b/input/reference_sets/main/Benzyl.yml index 980ec3fb39..9babb78daf 100644 --- a/input/reference_sets/main/Benzyl.yml +++ b/input/reference_sets/main/Benzyl.yml @@ -16,6 +16,90 @@ adjacency_list: | 13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 77.85945922857557 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.837826 + - -0.000541 + - 0.001005 + - - 1.133534 + - 1.20988 + - 0.000812 + - - -0.252019 + - 1.216011 + - 0.000683 + - - -0.993031 + - -0.00035 + - 0.000744 + - - -0.252183 + - -1.216811 + - 0.000941 + - - 1.133371 + - -1.210867 + - 0.001068 + - - -2.401943 + - -0.000255 + - 0.000613 + - - 2.929727 + - -0.000614 + - 0.001106 + - - 1.679297 + - 2.156218 + - 0.000763 + - - -0.794929 + - 2.164629 + - 0.000533 + - - -0.795221 + - -2.165356 + - 0.000991 + - - 1.679007 + - -2.157278 + - 0.001219 + - - -2.963642 + - -0.936603 + - 0.00066 + - - -2.963515 + - 0.936169 + - 0.000463 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -106,7 +190,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 49.537085884505444 + value: 49.53708588450544 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index 7b9ecd7d02..8becc2bdd3 100644 --- a/input/reference_sets/main/Benzylide.yml +++ b/input/reference_sets/main/Benzylide.yml @@ -15,13 +15,97 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 74.57023029712578 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.879298 + - -1.2e-05 + - -0.0 + - - 1.139156 + - 1.1968 + - 0.0 + - - -0.243156 + - 1.211908 + - 1.0e-06 + - - -1.043138 + - -1.0e-06 + - 2.0e-06 + - - -0.243165 + - -1.211916 + - 1.0e-06 + - - 1.139146 + - -1.196819 + - 0.0 + - - -2.426069 + - 4.0e-06 + - 2.0e-06 + - - 2.972531 + - -1.6e-05 + - -1.0e-06 + - - 1.672515 + - 2.156931 + - 0.0 + - - -0.769475 + - 2.173929 + - 1.0e-06 + - - -0.769492 + - -2.173933 + - 1.0e-06 + - - 1.672499 + - -2.156954 + - 0.0 + - - -2.991499 + - 0.937746 + - 2.0e-06 + - - -2.991506 + - -0.937733 + - 2.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.015640303502867 + value: 31.01564030350286 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bicyclo1.1.0butane.yml b/input/reference_sets/main/Bicyclo1.1.0butane.yml index b9d1b90870..f0a3da092e 100644 --- a/input/reference_sets/main/Bicyclo1.1.0butane.yml +++ b/input/reference_sets/main/Bicyclo1.1.0butane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 65.96866425235453 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.32316 + - -0.739183 + - 0.0 + - - 0.315377 + - -4.0e-06 + - -1.132708 + - - -0.323152 + - 0.73918 + - -0.0 + - - 0.315377 + - -4.0e-06 + - 1.132708 + - - -1.151624 + - -1.444355 + - 0.0 + - - 1.411383 + - -1.4e-05 + - -1.230642 + - - -0.22105 + - 2.5e-05 + - -2.087683 + - - -1.151623 + - 1.444341 + - -0.0 + - - 1.411383 + - -1.4e-05 + - 1.230642 + - - -0.22105 + - 2.5e-05 + - 2.087683 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -81,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 53.40382956327593 + value: 53.40382956327591 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromine monochloride.yml b/input/reference_sets/main/Bromine monochloride.yml index 663e788f42..c5a12a25cc 100644 --- a/input/reference_sets/main/Bromine monochloride.yml +++ b/input/reference_sets/main/Bromine monochloride.yml @@ -3,13 +3,37 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 Cl u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.64507566615519 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.712414 + - - 0.0 + - 0.0 + - -1.451345 + isotopes: + - 79 + - 35 + symbols: + - Br + - Cl LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.9051058881001293 + value: 0.905105888100129 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromine monofluoride.yml b/input/reference_sets/main/Bromine monofluoride.yml index acccea3836..29c81ebe02 100644 --- a/input/reference_sets/main/Bromine monofluoride.yml +++ b/input/reference_sets/main/Bromine monofluoride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.934831178585094 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.367256 + - - 0.0 + - 0.0 + - -1.404515 + isotopes: + - 79 + - 19 + symbols: + - Br + - F LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromine monoxide.yml b/input/reference_sets/main/Bromine monoxide.yml index a62b5a7557..cc9d411d7f 100644 --- a/input/reference_sets/main/Bromine monoxide.yml +++ b/input/reference_sets/main/Bromine monoxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.97889090406523 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.327101 + - - 0.0 + - 0.0 + - -1.399025 + isotopes: + - 79 + - 16 + symbols: + - Br + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromodifluoromethane.yml b/input/reference_sets/main/Bromodifluoromethane.yml index 8cc42da99c..dea6da9c67 100644 --- a/input/reference_sets/main/Bromodifluoromethane.yml +++ b/input/reference_sets/main/Bromodifluoromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -79.66390917606464 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.935872 + - -0.366161 + - -0.0 + - - 1.499921 + - 0.161383 + - -1.080347 + - - 1.499921 + - 0.161383 + - 1.080347 + - - -0.965954 + - 0.020876 + - 0.0 + - - 1.058294 + - -1.458825 + - -0.0 + isotopes: + - 12 + - 19 + - 19 + - 79 + - 1 + symbols: + - C + - F + - F + - Br + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromotrichloromethane.yml b/input/reference_sets/main/Bromotrichloromethane.yml index 2d830ac303..bff784d626 100644 --- a/input/reference_sets/main/Bromotrichloromethane.yml +++ b/input/reference_sets/main/Bromotrichloromethane.yml @@ -6,13 +6,52 @@ adjacency_list: | 4 Cl u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.78223859256761 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.412162 + - 0.0 + - 0.000492 + - - -1.002858 + - -0.066369 + - -1.671598 + - - -0.998784 + - 1.482302 + - 0.78026 + - - -0.99905 + - -1.415568 + - 0.895614 + - - 1.533051 + - -0.000157 + - -0.002586 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 79 + symbols: + - C + - Cl + - Cl + - Cl + - Br LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.20271439112795167 + value: 0.20271439112795162 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromotrifluoromethane.yml b/input/reference_sets/main/Bromotrifluoromethane.yml index df57568a52..5d8ce992fb 100644 --- a/input/reference_sets/main/Bromotrifluoromethane.yml +++ b/input/reference_sets/main/Bromotrifluoromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -134.16880320400213 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.812851 + - -0.00019 + - 5.3e-05 + - - -1.264915 + - -0.503394 + - -1.131888 + - - -1.264508 + - -0.72923 + - 1.001737 + - - -1.265511 + - 1.231436 + - 0.130529 + - - 1.118237 + - 0.000752 + - -0.000235 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 79 + symbols: + - C + - F + - F + - F + - Br LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index 585ff41b05..412717d417 100644 --- a/input/reference_sets/main/Butanamide.yml +++ b/input/reference_sets/main/Butanamide.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.44288413606551 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.060465 + - 0.242114 + - 0.819982 + - - -1.510237 + - -0.150392 + - -0.547 + - - -0.146827 + - -0.829699 + - -0.478638 + - - 0.96941 + - 0.119255 + - -0.055142 + - - 2.078122 + - -0.487782 + - 0.453389 + - - 0.893351 + - 1.323379 + - -0.183917 + - - -1.392056 + - 0.960036 + - 1.318029 + - - -3.048927 + - 0.715984 + - 0.728176 + - - -2.171516 + - -0.637108 + - 1.475467 + - - -1.413557 + - 0.747655 + - -1.175843 + - - -2.21606 + - -0.82635 + - -1.055768 + - - -0.17596 + - -1.701257 + - 0.198043 + - - 0.133715 + - -1.219521 + - -1.472638 + - - 2.15085 + - -1.489442 + - 0.548647 + - - 2.872082 + - 0.08945 + - 0.697121 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index 696dca5458..eb88afaa97 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.yml @@ -4,13 +4,42 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -88.0129518671161 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.0 + - - -0.0 + - -0.0 + - 1.158556 + - - -0.0 + - -0.0 + - -1.158556 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -94.20787283946292 + value: -94.2078728394629 class: ThermoData xyz_dict: coords: @@ -126,7 +155,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -88.72556027193083 + value: -88.7255602719308 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbon disulfide.yml b/input/reference_sets/main/Carbon disulfide.yml index cb7b4af6e8..813e1dc91d 100644 --- a/input/reference_sets/main/Carbon disulfide.yml +++ b/input/reference_sets/main/Carbon disulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 S u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.521205119950594 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.555434 + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - -1.555434 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index 64cacbdcc3..1096491481 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 C u0 p1 c-1 {2,T} 2 O u0 p1 c+1 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.919785828056497 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.644376 + - - 0.0 + - 0.0 + - -0.483766 + isotopes: + - 12 + - 16 + symbols: + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index 704b40cbfa..6f1aca6c34 100644 --- a/input/reference_sets/main/Carbonic acid.yml +++ b/input/reference_sets/main/Carbonic acid.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -136.75665758305863 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.083393 + - 0.0 + - 0.674081 + - - 0.0 + - -0.0 + - -0.095413 + - - 0.0 + - 0.0 + - -1.296716 + - - -1.083393 + - -0.0 + - 0.674081 + - - 1.845083 + - 0.0 + - 0.081089 + - - -1.845083 + - -0.0 + - 0.081089 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index c58369abbb..ecc5951a81 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.43150834848815 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.680536 + - - 0.0 + - 0.0 + - -0.526309 + - - 0.0 + - 0.0 + - 1.039802 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index 194d22b15f..0bea2dfb17 100644 --- a/input/reference_sets/main/Chlorine fluoride.yml +++ b/input/reference_sets/main/Chlorine fluoride.yml @@ -3,13 +3,37 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.590164862740929 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.572605 + - - 0.0 + - 0.0 + - -1.072421 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.964591912435631 + value: -13.964591912435628 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorine monoxide.yml b/input/reference_sets/main/Chlorine monoxide.yml index 95ecd9df91..a08481d39f 100644 --- a/input/reference_sets/main/Chlorine monoxide.yml +++ b/input/reference_sets/main/Chlorine monoxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.50681502281356 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.515239 + - - 0.0 + - 0.0 + - -1.078009 + isotopes: + - 35 + - 16 + symbols: + - Cl + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloro hypochlorite.yml b/input/reference_sets/main/Chloro hypochlorite.yml index aadce322a7..9d1de31107 100644 --- a/input/reference_sets/main/Chloro hypochlorite.yml +++ b/input/reference_sets/main/Chloro hypochlorite.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 Cl u0 p3 c0 {3,S} 3 O u0 p2 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.46377278669105 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.417197 + - 0.0 + - 0.181343 + - - 0.0 + - 0.0 + - -0.767663 + - - -1.417197 + - -0.0 + - 0.181343 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroacetylene.yml b/input/reference_sets/main/Chloroacetylene.yml index d9c9d6a3a8..ed9fc4497c 100644 --- a/input/reference_sets/main/Chloroacetylene.yml +++ b/input/reference_sets/main/Chloroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 67.26259894312989 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 1.814681 + - - -0.0 + - -0.0 + - 0.607629 + - - -0.0 + - -0.0 + - -1.036828 + - - -0.0 + - -0.0 + - 2.888424 + isotopes: + - 12 + - 12 + - 35 + - 1 + symbols: + - C + - C + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorobenzene.yml b/input/reference_sets/main/Chlorobenzene.yml index 53556a9bc2..e738665bf4 100644 --- a/input/reference_sets/main/Chlorobenzene.yml +++ b/input/reference_sets/main/Chlorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.98348933752826 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.274164 + - -0.003853 + - 7.4e-05 + - - 1.576891 + - 1.203702 + - 3.6e-05 + - - 0.183063 + - 1.214563 + - -3.9e-05 + - - -0.50507 + - 0.002174 + - -7.7e-05 + - - 0.177798 + - -1.213188 + - -4.0e-05 + - - 1.57166 + - -1.208373 + - 3.6e-05 + - - -2.248582 + - 0.005955 + - -0.000171 + - - 3.36586 + - -0.006221 + - 0.000133 + - - 2.120177 + - 2.151048 + - 6.6e-05 + - - -0.372263 + - 2.153478 + - -6.9e-05 + - - -0.381595 + - -2.149686 + - -7.0e-05 + - - 2.110832 + - -2.158067 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index 423f7d9bfc..0b03ba9c32 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.039540068691775 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.600113 + - -0.35637 + - -8.0e-06 + - - 0.472226 + - 0.653208 + - -3.3e-05 + - - -1.139406 + - -0.149021 + - 0.000301 + - - 2.567928 + - 0.168844 + - -0.00019 + - - 1.554673 + - -0.998256 + - 0.891186 + - - 1.55448 + - -0.998517 + - -0.891005 + - - 0.501238 + - 1.295469 + - 0.889938 + - - 0.501014 + - 1.295175 + - -0.890223 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index 82c209ae34..6c53c81dd8 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.983813953915186 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000319 + - -8.1e-05 + - 0.45283 + - - 1.669951 + - -0.256751 + - -0.084408 + - - -1.057042 + - -1.31773 + - -0.083556 + - - -0.612239 + - 1.574378 + - -0.083717 + - - 0.000696 + - -7.1e-05 + - 1.546613 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index 3fb0d17945..8ef1ff0373 100644 --- a/input/reference_sets/main/Chloroformyl.yml +++ b/input/reference_sets/main/Chloroformyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u1 p0 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.2556586505152993 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.021622 + - -0.053973 + - 0.0 + - - -0.698403 + - 0.444693 + - -0.0 + - - -1.649057 + - -0.216228 + - -0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -69,7 +98,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.876166846005578 + value: 1.8761668460055778 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index d7cbb66690..9a26be40d0 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.588319749987056 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.118775 + - -7.0e-05 + - 1.1e-05 + - - 0.665657 + - 0.000153 + - -5.0e-05 + - - -1.474973 + - -0.519584 + - -0.897155 + - - -1.474885 + - -0.517333 + - 0.898516 + - - -1.47508 + - 1.03661 + - -0.001275 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index a279e2f4a2..f254fec395 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -6,13 +6,47 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.761336965631273 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.108158 + - 0.000341 + - -0.0 + - - 0.594056 + - -0.000133 + - 0.0 + - - -1.619777 + - 0.000503 + - 0.961631 + - - -1.619777 + - 0.000503 + - -0.961631 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.918959170866707 + value: 26.9189591708667 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index 1178872c4a..6654eecd2e 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.3441590728653 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.176292 + - 0.182452 + - -0.0 + - - -0.512129 + - -0.010985 + - 0.0 + - - 1.53176 + - -0.87795 + - -0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorooxy hypochlorite.yml b/input/reference_sets/main/Chlorooxy hypochlorite.yml index b464c817e5..e4a9e087b8 100644 --- a/input/reference_sets/main/Chlorooxy hypochlorite.yml +++ b/input/reference_sets/main/Chlorooxy hypochlorite.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {4,S} 4 O u0 p2 c0 {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.59326728084566 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.699617 + - -0.394092 + - -0.068063 + - - 0.52386 + - 0.8228 + - 0.407628 + - - -0.523862 + - 0.822795 + - -0.407635 + - - -1.699617 + - -0.394095 + - 0.068068 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -45,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.116150082504433 + value: 31.116150082504426 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index 102cc6ca8c..ebc8f65ce8 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -164.06574621983106 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.354554 + - 3.2e-05 + - -3.1e-05 + - - 0.80813 + - 1.162979 + - 0.425155 + - - 0.807503 + - -0.213213 + - -1.219928 + - - 0.807912 + - -0.949812 + - 0.794354 + - - -1.411838 + - -2.2e-05 + - 0.000305 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -51,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -171.71807677033993 + value: -171.71807677033988 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index a3b5a6289a..04b6b724a6 100644 --- a/input/reference_sets/main/Cyanato.yml +++ b/input/reference_sets/main/Cyanato.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.67401393315276 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - -1.26369 + - - 0.0 + - -0.0 + - -0.0383 + - - 0.0 + - -0.0 + - 1.134726 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -40,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.5351366599644 + value: 30.535136659964394 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index 4bb8251348..4441fa9cf5 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.359463617171455 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.111082 + - 0.108934 + - 0.0 + - - -0.176212 + - 0.012363 + - -0.0 + - - -1.333618 + - -0.025289 + - -0.0 + - - 1.515009 + - -0.769499 + - -0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -45,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.321703902280895 + value: -3.3217039022808943 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanic fluoride.yml b/input/reference_sets/main/Cyanic fluoride.yml index 91674c1407..3ced1a16a2 100644 --- a/input/reference_sets/main/Cyanic fluoride.yml +++ b/input/reference_sets/main/Cyanic fluoride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.766365667983711 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 1.11096 + - - 0.0 + - -0.0 + - -0.14791 + - - 0.0 + - -0.0 + - -1.302877 + isotopes: + - 19 + - 12 + - 14 + symbols: + - F + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index d3ce4b3796..1a5869e086 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 C u0 p1 c-1 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.8476158796428 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.63342 + - - 0.0 + - 0.0 + - -0.543555 + isotopes: + - 12 + - 14 + symbols: + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -105,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.205888347215936 + value: 23.205888347215932 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanogen chloride.yml b/input/reference_sets/main/Cyanogen chloride.yml index 512c80ea1b..9b796c4785 100644 --- a/input/reference_sets/main/Cyanogen chloride.yml +++ b/input/reference_sets/main/Cyanogen chloride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.17424349606893 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.980416 + - - 0.0 + - 0.0 + - -0.655664 + - - 0.0 + - 0.0 + - -1.812906 + isotopes: + - 35 + - 12 + - 14 + symbols: + - Cl + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanogen.yml b/input/reference_sets/main/Cyanogen.yml index d933f4f227..e72d690c53 100644 --- a/input/reference_sets/main/Cyanogen.yml +++ b/input/reference_sets/main/Cyanogen.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,T} {4,S} 4 C u0 p0 c0 {2,T} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.74573083816618 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.851381 + - - 0.0 + - 0.0 + - 0.695056 + - - 0.0 + - 0.0 + - -0.695056 + - - 0.0 + - 0.0 + - -1.851381 + isotopes: + - 14 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index 1d50e48d06..82aaab8444 100644 --- a/input/reference_sets/main/Cyclobutane.yml +++ b/input/reference_sets/main/Cyclobutane.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.112153557908297 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.079045 + - 3.7e-05 + - -0.121406 + - - 3.7e-05 + - -1.079045 + - 0.121406 + - - -1.079045 + - -3.7e-05 + - -0.121406 + - - -3.7e-05 + - 1.079045 + - 0.121406 + - - 1.425215 + - 4.9e-05 + - -1.166367 + - - 1.962117 + - 6.7e-05 + - 0.534621 + - - 6.7e-05 + - -1.962117 + - -0.534621 + - - 4.9e-05 + - -1.425215 + - 1.166367 + - - -1.962117 + - -6.7e-05 + - 0.534621 + - - -1.425215 + - -4.9e-05 + - -1.166367 + - - -4.9e-05 + - 1.425215 + - 1.166367 + - - -6.7e-05 + - 1.962117 + - -0.534621 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index 392f1cb81d..b6c400fda9 100644 --- a/input/reference_sets/main/Cyclobutene.yml +++ b/input/reference_sets/main/Cyclobutene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.90557636141215 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.696926 + - -0.781074 + - -3.0e-06 + - - -0.697008 + - 0.781012 + - 4.0e-06 + - - 0.812721 + - 0.669908 + - 4.0e-06 + - - 0.812791 + - -0.669811 + - -3.0e-06 + - - -1.143899 + - -1.245088 + - -0.894114 + - - -1.143897 + - -1.245095 + - 0.894106 + - - -1.144028 + - 1.244987 + - -0.894105 + - - -1.144029 + - 1.24498 + - 0.894116 + - - 1.605517 + - 1.422012 + - 7.0e-06 + - - 1.605666 + - -1.421831 + - -7.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutylamine.yml b/input/reference_sets/main/Cyclobutylamine.yml index 9b3b70c737..b19a5749d0 100644 --- a/input/reference_sets/main/Cyclobutylamine.yml +++ b/input/reference_sets/main/Cyclobutylamine.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.503883780963182 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.881221 + - 0.108863 + - 0.104781 + - - -0.534706 + - 0.005224 + - -0.392296 + - - 0.466473 + - -1.080845 + - 0.095148 + - - 1.576125 + - -0.010239 + - 0.034692 + - - 0.477237 + - 1.073706 + - 0.066377 + - - -2.463522 + - -0.646485 + - -0.250321 + - - -1.893468 + - 0.038729 + - 1.120929 + - - -0.576146 + - -0.008885 + - -1.494468 + - - 0.583454 + - -1.995988 + - -0.505363 + - - 0.241333 + - -1.368101 + - 1.135709 + - - 2.32454 + - -0.003078 + - 0.839678 + - - 2.104938 + - -0.025999 + - -0.93023 + - - 0.25712 + - 1.390611 + - 1.099036 + - - 0.597399 + - 1.973131 + - -0.554789 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index 2b8d67a647..df97e3a465 100644 --- a/input/reference_sets/main/Cyclohexane.yml +++ b/input/reference_sets/main/Cyclohexane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.940944263913934 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.139566 + - -1.453591 + - 0.228934 + - - -1.328683 + - -0.605924 + - -0.228397 + - - -1.189016 + - 0.847762 + - 0.228758 + - - 0.139565 + - 1.453592 + - -0.228934 + - - 1.328682 + - 0.605924 + - 0.228397 + - - 1.189015 + - -0.847762 + - -0.228758 + - - -0.145636 + - -1.518508 + - 1.332082 + - - -0.238735 + - -2.485497 + - -0.143992 + - - -1.388283 + - -0.633198 + - -1.331522 + - - -2.271806 + - -1.035984 + - 0.144843 + - - -2.033182 + - 1.449437 + - -0.144221 + - - -1.242035 + - 0.885854 + - 1.3319 + - - 0.238733 + - 2.485497 + - 0.143992 + - - 0.145635 + - 1.518508 + - -1.332082 + - - 2.271805 + - 1.035984 + - -0.144843 + - - 1.388282 + - 0.633198 + - 1.331522 + - - 2.033181 + - -1.449437 + - 0.144221 + - - 1.242034 + - -0.885853 + - -1.3319 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index 0931524bbb..db81008a1d 100644 --- a/input/reference_sets/main/Cyclohexanone.yml +++ b/input/reference_sets/main/Cyclohexanone.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.542467243966236 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.309521 + - -3.3e-05 + - 0.293455 + - - -1.163014 + - -1.9e-05 + - -0.083035 + - - -0.39039 + - 1.280998 + - -0.348041 + - - 1.006629 + - 1.260285 + - 0.286225 + - - 1.781544 + - 1.7e-05 + - -0.098318 + - - 1.00666 + - -1.260271 + - 0.286222 + - - -0.390359 + - -1.281016 + - -0.348045 + - - -0.288348 + - 1.371378 + - -1.445026 + - - -0.995898 + - 2.128925 + - 0.000243 + - - 0.9046 + - 1.30165 + - 1.384401 + - - 1.561729 + - 2.163873 + - -0.008644 + - - 1.966405 + - 2.1e-05 + - -1.187665 + - - 2.770207 + - 2.8e-05 + - 0.386159 + - - 0.904632 + - -1.301642 + - 1.384398 + - - 1.561781 + - -2.163845 + - -0.00865 + - - -0.288315 + - -1.37139 + - -1.44503 + - - -0.995847 + - -2.128959 + - 0.000237 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index dcd37e0945..e99858bc7c 100644 --- a/input/reference_sets/main/Cyclopentadiene.yml +++ b/input/reference_sets/main/Cyclopentadiene.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.80072014057058 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.006038 + - -1.212873 + - -3.0e-06 + - - -1.175313 + - -0.288419 + - -1.0e-06 + - - -0.739231 + - 0.987129 + - 1.0e-06 + - - 0.729081 + - 0.994533 + - 1.0e-06 + - - 1.178013 + - -0.276552 + - -1.0e-06 + - - 0.009393 + - -1.878715 + - -0.882269 + - - 0.009393 + - -1.878718 + - 0.882262 + - - -2.21343 + - -0.621531 + - -2.0e-06 + - - -1.364822 + - 1.880885 + - 2.0e-06 + - - 1.345628 + - 1.894552 + - 2.0e-06 + - - 2.219437 + - -0.599177 + - -2.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -156,7 +225,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 79.49269633107332 + value: 79.4926963310733 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentanamine.yml b/input/reference_sets/main/Cyclopentanamine.yml index 1c7a8afe5c..c9ce30949b 100644 --- a/input/reference_sets/main/Cyclopentanamine.yml +++ b/input/reference_sets/main/Cyclopentanamine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {1,S} 17 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.665138413426985 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.605363 + - 0.000334 + - 0.761535 + - - -0.881888 + - 0.000501 + - -0.503927 + - - 0.084798 + - 1.188286 + - -0.539074 + - - 1.239946 + - 0.77456 + - 0.391518 + - - 1.239386 + - -0.775652 + - 0.391018 + - - 0.083961 + - -1.187941 + - -0.539865 + - - -2.209608 + - 0.816887 + - 0.826786 + - - -2.210184 + - -0.815834 + - 0.826242 + - - -1.548102 + - 0.001031 + - -1.391007 + - - 0.44486 + - 1.322194 + - -1.572172 + - - -0.395171 + - 2.133644 + - -0.24037 + - - 1.060328 + - 1.152361 + - 1.407483 + - - 2.199662 + - 1.194684 + - 0.05615 + - - 2.198806 + - -1.196255 + - 0.055405 + - - 1.059466 + - -1.153975 + - 1.406735 + - - 0.443942 + - -1.321406 + - -1.573049 + - - -0.396675 + - -2.133163 + - -0.241802 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index 4e58249158..e18c79ff2a 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.753344167024824 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.140324 + - -0.000823 + - -0.033451 + - - -0.354452 + - -0.000297 + - -0.379426 + - - 0.435085 + - 1.197655 + - 0.154558 + - - 1.905086 + - 0.777351 + - -0.016699 + - - 1.905442 + - -0.777211 + - -0.017182 + - - 0.435612 + - -1.198303 + - 0.153663 + - - -2.032366 + - -0.001315 + - 1.312427 + - - -0.309539 + - 0.000129 + - -1.482435 + - - 0.180159 + - 2.137121 + - -0.355884 + - - 0.193086 + - 1.331823 + - 1.222667 + - - 2.302009 + - 1.159531 + - -0.969329 + - - 2.541721 + - 1.195352 + - 0.77625 + - - 2.302665 + - -1.158624 + - -0.969994 + - - 2.542172 + - -1.195402 + - 0.77559 + - - 0.181136 + - -2.137486 + - -0.357525 + - - 0.193615 + - -1.333418 + - 1.221652 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentene.yml b/input/reference_sets/main/Cyclopentene.yml index b0c62fa9cc..e8310edb3b 100644 --- a/input/reference_sets/main/Cyclopentene.yml +++ b/input/reference_sets/main/Cyclopentene.yml @@ -14,13 +14,92 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.34367012641462 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.1e-05 + - -1.218701 + - -0.145569 + - - -1.228501 + - -0.319323 + - 0.109079 + - - -0.667417 + - 1.072501 + - -0.049325 + - - 0.667485 + - 1.072457 + - -0.04933 + - - 1.22848 + - -0.319403 + - 0.109069 + - - -5.6e-05 + - -1.539305 + - -1.199119 + - - -6.8e-05 + - -2.130206 + - 0.469057 + - - -1.632516 + - -0.45201 + - 1.129554 + - - -2.060282 + - -0.531174 + - -0.581481 + - - -1.293344 + - 1.965836 + - -0.109888 + - - 1.29347 + - 1.965752 + - -0.109899 + - - 2.060242 + - -0.531308 + - -0.581498 + - - 1.632495 + - -0.452116 + - 1.12954 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.683346675143133 + value: 8.68334667514313 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index ab81b4d306..43f041a4f0 100644 --- a/input/reference_sets/main/Cycloprop-1-enyl.yml +++ b/input/reference_sets/main/Cycloprop-1-enyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 136.3344082966242 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.820524 + - 0.16976 + - 0.0 + - - -0.759058 + - 0.346687 + - 0.0 + - - -0.272701 + - -0.839013 + - 0.0 + - - 1.374149 + - 0.392264 + - 0.923526 + - - 1.374149 + - 0.392264 + - -0.923526 + - - -1.497371 + - 1.139257 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index c67c782221..da282c306e 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 127.44165182890346 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.419756 + - 0.011428 + - 0.657054 + - - -0.419756 + - 0.011428 + - -0.657054 + - - 0.875601 + - -0.143958 + - 0.0 + - - -0.984102 + - 0.070508 + - 1.584036 + - - -0.984102 + - 0.070508 + - -1.584036 + - - 1.742803 + - 0.534657 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index 3b4ac35c4a..287928328b 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.510750317580744 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.829066 + - -0.25611 + - 0.0 + - - -0.192679 + - 0.846062 + - 0.0 + - - -0.636318 + - -0.58988 + - 0.0 + - - 1.397464 + - -0.431704 + - 0.916794 + - - 1.397464 + - -0.431704 + - -0.916794 + - - -0.324796 + - 1.426108 + - 0.916805 + - - -0.324796 + - 1.426108 + - -0.916805 + - - -1.072606 + - -0.99431 + - 0.916793 + - - -1.072606 + - -0.99431 + - -0.916793 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index e008703a10..21890bc760 100644 --- a/input/reference_sets/main/Cyclopropanecarbonitrile.yml +++ b/input/reference_sets/main/Cyclopropanecarbonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.94758487038802 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.260622 + - 0.21804 + - -0.0 + - - -1.160889 + - -0.140438 + - -0.0 + - - 0.215371 + - -0.576959 + - 0.0 + - - 1.255272 + - 0.23145 + - 0.746676 + - - 1.255272 + - 0.23145 + - -0.746676 + - - 0.329364 + - -1.664323 + - 0.0 + - - 2.026716 + - -0.333901 + - 1.273291 + - - 0.912983 + - 1.130613 + - 1.263089 + - - 0.912983 + - 1.130613 + - -1.263089 + - - 2.026716 + - -0.333901 + - -1.273291 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -273,7 +337,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 51.25347539112384 + value: 51.25347539112383 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index 9e86158646..be0dcb3dcb 100644 --- a/input/reference_sets/main/Cyclopropene.yml +++ b/input/reference_sets/main/Cyclopropene.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 77.98547233611725 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.857712 + - -1.0e-06 + - 0.0 + - - -0.501735 + - -1.0e-06 + - -0.647427 + - - -0.501735 + - -1.0e-06 + - 0.647427 + - - 1.46404 + - 0.919103 + - 0.0 + - - 1.46404 + - -0.919105 + - 0.0 + - - -1.046934 + - -1.0e-06 + - -1.586517 + - - -1.046934 + - -1.0e-06 + - 1.586517 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index bc6f02f11c..749bd5ab94 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 132.77231815587604 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.663056 + - 0.0 + - 0.320592 + - - 0.0 + - 0.0 + - -0.93124 + - - -0.663056 + - -0.0 + - 0.320592 + - - 1.609072 + - 0.0 + - 0.86067 + - - -1.609072 + - -0.0 + - 0.86067 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index 3e27012699..44362b7289 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 N u1 p1 c0 {1,D} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.28924197423371 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.659652 + - -0.052912 + - 0.0 + - - -0.493386 + - 0.152056 + - 0.0 + - - -1.136666 + - -0.687187 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index af601fbee8..2d9226665b 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {1,T} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 239.786815745303 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.654432 + - - 0.0 + - 0.0 + - -0.437467 + - - 0.0 + - 0.0 + - -1.48055 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -39,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 247.94295807946006 + value: 247.94295807946 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dibromine.yml b/input/reference_sets/main/Dibromine.yml index b709c64282..2304473a83 100644 --- a/input/reference_sets/main/Dibromine.yml +++ b/input/reference_sets/main/Dibromine.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 Br u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.333152472577595 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 1.14847 + - - 0.0 + - -0.0 + - -1.14847 + isotopes: + - 79 + - 79 + symbols: + - Br + - Br LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dibromophosgene.yml b/input/reference_sets/main/Dibromophosgene.yml index 5124e31a10..6beca5f015 100644 --- a/input/reference_sets/main/Dibromophosgene.yml +++ b/input/reference_sets/main/Dibromophosgene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 C u0 p0 c0 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.794373013470524 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.771814 + - - -1.594485 + - 0.0 + - -0.289712 + - - 1.594485 + - -0.0 + - -0.289712 + - - -0.0 + - 0.0 + - 1.942706 + isotopes: + - 12 + - 79 + - 79 + - 16 + symbols: + - C + - Br + - Br + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index 5edb416bd3..08f17ce033 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 Cl u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.310923874852714 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.013535 + - - 0.0 + - 0.0 + - -1.013535 + isotopes: + - 35 + - 35 + symbols: + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index 9b72f38bdd..8537616263 100644 --- a/input/reference_sets/main/Dichloroacetylene.yml +++ b/input/reference_sets/main/Dichloroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {4,T} 4 C u0 p0 c0 {2,S} {3,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.41140671808351 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.24802 + - 0.000156 + - 5.0e-06 + - - 0.603059 + - 6.3e-05 + - 5.0e-06 + - - -0.603092 + - -5.0e-06 + - 6.0e-06 + - - -2.248054 + - -9.8e-05 + - 6.0e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index 05c5fffde7..65a611aaae 100644 --- a/input/reference_sets/main/Dichloromethane.yml +++ b/input/reference_sets/main/Dichloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.116604471629042 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 0.759307 + - - -1.482855 + - -0.0 + - -0.216561 + - - 1.482855 + - -0.0 + - -0.216561 + - - -0.0 + - -0.901385 + - 1.380633 + - - 0.0 + - 0.901385 + - 1.380633 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -51,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.391214110491063 + value: -23.391214110491056 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index 3f9f4d0e4b..7af900a41d 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u1 p0 c0 {1,S} {2,S} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.308998621819697 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.106769 + - -0.680486 + - -0.0 + - - -0.017057 + - 0.172181 + - -1.475264 + - - -0.017057 + - 0.172181 + - 1.475264 + - - -0.202831 + - -1.72697 + - -0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index ef743a63bb..16d4070bef 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 Cl u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 66.75242571011125 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.845903 + - - -1.406161 + - 0.0 + - -0.150518 + - - 1.406161 + - -0.0 + - -0.150518 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index e1e009c7dc..e6d054fea1 100644 --- a/input/reference_sets/main/Diethyl sulfoxide.yml +++ b/input/reference_sets/main/Diethyl sulfoxide.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.285561106964025 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.687245 + - 0.084779 + - -0.02201 + - - 1.371569 + - 0.813016 + - 0.194278 + - - 1.0e-06 + - -0.195301 + - -0.477697 + - - 0.0 + - -1.474626 + - 0.311742 + - - -1.371568 + - 0.813016 + - 0.194277 + - - -2.687244 + - 0.08478 + - -0.022011 + - - 2.919092 + - -0.02117 + - -1.092659 + - - 2.631984 + - -0.919746 + - 0.421462 + - - 3.512741 + - 0.632665 + - 0.454465 + - - 1.163508 + - 0.951769 + - 1.266774 + - - 1.33994 + - 1.792392 + - -0.309758 + - - -1.339938 + - 1.792393 + - -0.309758 + - - -1.163507 + - 0.95177 + - 1.266773 + - - -2.631983 + - -0.919746 + - 0.421461 + - - -3.51274 + - 0.632666 + - 0.454464 + - - -2.91909 + - -0.021169 + - -1.09266 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethylhydroxylamine.yml b/input/reference_sets/main/Diethylhydroxylamine.yml index cd7ecd4e20..b6b5b59a42 100644 --- a/input/reference_sets/main/Diethylhydroxylamine.yml +++ b/input/reference_sets/main/Diethylhydroxylamine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.23680595386565 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1e-05 + - 1.300819 + - -0.339101 + - - 4.0e-06 + - -0.007803 + - 0.205509 + - - -1.210687 + - -0.66891 + - -0.255846 + - - -2.463677 + - -0.025823 + - 0.311701 + - - 1.210709 + - -0.668871 + - -0.255864 + - - 2.463687 + - -0.025746 + - 0.311666 + - - -2.4e-05 + - 1.871474 + - 0.435448 + - - -1.142393 + - -1.716856 + - 0.076222 + - - -1.253465 + - -0.678529 + - -1.365598 + - - -3.362107 + - -0.565883 + - -0.020878 + - - -2.54686 + - 1.016538 + - -0.026177 + - - -2.437832 + - -0.035045 + - 1.411838 + - - 1.142453 + - -1.71682 + - 0.076205 + - - 1.253472 + - -0.67849 + - -1.365617 + - - 3.36213 + - -0.565777 + - -0.020927 + - - 2.546833 + - 1.016619 + - -0.026213 + - - 2.437858 + - -0.034968 + - 1.411803 + isotopes: + - 16 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -123,7 +222,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.634102866638173 + value: -29.63410286663817 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index 673eccba48..f718ad0b27 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.8976179808214906 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.688459 + - - 0.0 + - 0.0 + - -0.688459 + isotopes: + - 19 + - 19 + symbols: + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index 48a13d0f49..43b5bf58d5 100644 --- a/input/reference_sets/main/Difluorodichloromethane.yml +++ b/input/reference_sets/main/Difluorodichloromethane.yml @@ -6,13 +6,52 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -109.01802128816364 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - -0.343932 + - - 0.0 + - 1.070882 + - -1.118263 + - - -0.0 + - -1.070882 + - -1.118263 + - - -1.462196 + - -0.0 + - 0.65485 + - - 1.462196 + - -0.0 + - 0.65485 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -120.86317964808755 + value: -120.86317964808752 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index 964f44fa01..f4fa748e76 100644 --- a/input/reference_sets/main/Difluorodioxidane.yml +++ b/input/reference_sets/main/Difluorodioxidane.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {4,S} 4 O u0 p2 c0 {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.392658755798628 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.434099 + - -0.118592 + - 0.474961 + - - 0.500933 + - 0.37384 + - -0.534188 + - - -0.500933 + - -0.37384 + - -0.534188 + - - -1.434099 + - 0.118592 + - 0.474961 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -45,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.751648872683823 + value: 9.75164887268382 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index ceba3dc0d8..eb73e792cb 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 F u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.457368041784044 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.592142 + - - -1.023903 + - 0.0 + - -0.196598 + - - 1.023903 + - -0.0 + - -0.196598 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorophosgene.yml b/input/reference_sets/main/Difluorophosgene.yml index 17ad5c9f38..dc46572674 100644 --- a/input/reference_sets/main/Difluorophosgene.yml +++ b/input/reference_sets/main/Difluorophosgene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 C u0 p0 c0 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -140.3522144204823 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.139303 + - -0.0 + - 0.0 + - - -0.627855 + - 1.057942 + - -0.0 + - - -0.62786 + - -1.057939 + - 0.0 + - - 1.310083 + - -3.0e-06 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml index 0407250ced..a466b0691a 100644 --- a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.908961217376064 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.197878 + - 0.175676 + - -0.050401 + - - 1.005045 + - 0.185513 + - 0.022435 + - - 0.117605 + - 1.414039 + - 0.186674 + - - -1.282208 + - 1.054703 + - -0.289174 + - - -1.565939 + - -0.373149 + - 0.186727 + - - -0.00929 + - -1.300406 + - -0.028745 + - - 0.123799 + - 1.664381 + - 1.262058 + - - 0.578926 + - 2.254903 + - -0.348711 + - - -2.044313 + - 1.751976 + - 0.088077 + - - -1.318876 + - 1.086097 + - -1.389464 + - - -2.358891 + - -0.861158 + - -0.395463 + - - -1.854616 + - -0.396139 + - 1.248726 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml index a8d3663cbf..89131c595d 100644 --- a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.804665847268883 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.354598 + - -0.267635 + - -0.063528 + - - 1.16973 + - -0.0809 + - -0.023083 + - - 0.141463 + - -1.205828 + - -0.184986 + - - -1.507534 + - -0.502694 + - 0.09832 + - - -0.928416 + - 1.188041 + - -0.310301 + - - 0.50504 + - 1.272547 + - 0.193013 + - - 0.248267 + - -1.627048 + - -1.198289 + - - 0.358875 + - -2.007868 + - 0.53448 + - - -0.982933 + - 1.351491 + - -1.397777 + - - -1.600348 + - 1.906053 + - 0.177418 + - - 0.520204 + - 1.455634 + - 1.281263 + - - 1.104356 + - 2.059839 + - -0.285451 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydrogen.yml b/input/reference_sets/main/Dihydrogen.yml index 817c317412..477a70d429 100644 --- a/input/reference_sets/main/Dihydrogen.yml +++ b/input/reference_sets/main/Dihydrogen.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 H u0 p0 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.9689922300791336 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.378915 + - - 0.0 + - 0.0 + - -0.378915 + isotopes: + - 1 + - 1 + symbols: + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethoxymethane.yml b/input/reference_sets/main/Dimethoxymethane.yml index 31812d920c..d545e6d308 100644 --- a/input/reference_sets/main/Dimethoxymethane.yml +++ b/input/reference_sets/main/Dimethoxymethane.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -74.5711715619354 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.785233 + - -0.566119 + - 0.240073 + - - -0.973815 + - 0.171516 + - -0.635013 + - - 8.0e-06 + - 0.930217 + - 1.4e-05 + - - 0.973819 + - 0.171484 + - 0.63502 + - - 1.785227 + - -0.566138 + - -0.240086 + - - -2.514514 + - -1.116987 + - -0.36789 + - - -2.332952 + - 0.096694 + - 0.937248 + - - -1.198434 + - -1.283935 + - 0.838014 + - - -0.442356 + - 1.566246 + - 0.789617 + - - 0.44238 + - 1.566261 + - -0.789572 + - - 1.198417 + - -1.28393 + - -0.838047 + - - 2.332955 + - 0.096686 + - -0.937243 + - - 2.514499 + - -1.117034 + - 0.367861 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl disulfide.yml b/input/reference_sets/main/Dimethyl disulfide.yml index de9df94ec1..f310f601e5 100644 --- a/input/reference_sets/main/Dimethyl disulfide.yml +++ b/input/reference_sets/main/Dimethyl disulfide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.327175289124344 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.832112 + - -0.801447 + - 0.382371 + - - 0.907121 + - 0.491226 + - -0.495491 + - - -0.907114 + - 0.491234 + - 0.495487 + - - -1.832124 + - -0.801417 + - -0.382387 + - - 2.831123 + - -0.83016 + - -0.077688 + - - 1.359008 + - -1.785941 + - 0.263651 + - - 1.931723 + - -0.556858 + - 1.448181 + - - -1.931732 + - -0.556816 + - -1.448195 + - - -1.359034 + - -1.785919 + - -0.263677 + - - -2.831136 + - -0.83012 + - 0.077671 + isotopes: + - 12 + - 32 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - S + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml index 438fa792c5..314112df63 100644 --- a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml +++ b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.80357337584876 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.56103 + - 1.720633 + - -0.265235 + - - 0.015697 + - 0.537967 + - 0.37971 + - - 0.753395 + - -0.800241 + - -0.279289 + - - 2.12797 + - -0.936837 + - 0.029751 + - - -1.400104 + - 0.245582 + - -0.377699 + - - -2.143952 + - -0.871751 + - 0.08032 + - - 2.458447 + - -1.88122 + - -0.419911 + - - 2.715919 + - -0.108685 + - -0.396232 + - - 2.301447 + - -0.98395 + - 1.119673 + - - -2.170846 + - -0.916847 + - 1.182842 + - - -3.166695 + - -0.741153 + - -0.29338 + - - -1.722271 + - -1.809206 + - -0.311447 + isotopes: + - 16 + - 32 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - S + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ether.yml b/input/reference_sets/main/Dimethyl ether.yml index 820536dc51..86696e0c98 100644 --- a/input/reference_sets/main/Dimethyl ether.yml +++ b/input/reference_sets/main/Dimethyl ether.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.17172440027928 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.163235 + - -0.191397 + - -4.9e-05 + - - -0.0 + - 0.573903 + - -2.6e-05 + - - -1.163235 + - -0.191397 + - 4.3e-05 + - - 1.233489 + - -0.841869 + - 0.895304 + - - 2.022011 + - 0.49362 + - -0.000102 + - - 1.233419 + - -0.84192 + - -0.895372 + - - -1.233419 + - -0.841867 + - 0.895404 + - - -1.233489 + - -0.841922 + - -0.895272 + - - -2.022011 + - 0.49362 + - 5.6e-05 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfide.yml b/input/reference_sets/main/Dimethyl sulfide.yml index 2e27640f8d..1c2b134df6 100644 --- a/input/reference_sets/main/Dimethyl sulfide.yml +++ b/input/reference_sets/main/Dimethyl sulfide.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.3645285154451805 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.380594 + - -0.511306 + - -1.0e-05 + - - -0.0 + - 0.655474 + - 0.000486 + - - -1.380594 + - -0.511306 + - 4.4e-05 + - - 1.371005 + - -1.147178 + - 0.898132 + - - 2.30606 + - 0.080657 + - 0.00021 + - - 1.37097 + - -1.146455 + - -0.898663 + - - -1.371005 + - -1.146455 + - -0.898609 + - - -2.30606 + - 0.080656 + - 0.000301 + - - -1.370969 + - -1.147178 + - 0.898186 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index d6d045df13..33473bc710 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.1448590266849346 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.358131 + - -0.80183 + - 0.179374 + - - -9.0e-06 + - 0.232192 + - -0.449177 + - - -7.2e-05 + - 1.474928 + - 0.385242 + - - 1.358218 + - -0.801692 + - 0.179376 + - - -2.286805 + - -0.266116 + - -0.056833 + - - -1.35591 + - -1.786347 + - -0.309583 + - - -1.252641 + - -0.893104 + - 1.269709 + - - 1.252736 + - -0.892977 + - 1.269711 + - - 1.356097 + - -1.786209 + - -0.309582 + - - 2.286838 + - -0.265884 + - -0.05683 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethylamine.yml b/input/reference_sets/main/Dimethylamine.yml index 25b74d4bc6..d150840edb 100644 --- a/input/reference_sets/main/Dimethylamine.yml +++ b/input/reference_sets/main/Dimethylamine.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.9280779848718861 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.209908 + - -0.219845 + - 0.020137 + - - -2.0e-06 + - 0.553241 + - -0.13161 + - - -1.209912 + - -0.219836 + - 0.020186 + - - 2.090766 + - 0.433501 + - -0.066699 + - - 1.285858 + - -0.771552 + - 0.983695 + - - 1.278604 + - -0.968704 + - -0.786342 + - - 1.4e-05 + - 1.333299 + - 0.519353 + - - -1.278647 + - -0.968694 + - -0.786291 + - - -1.285828 + - -0.771542 + - 0.983747 + - - -2.090769 + - 0.433517 + - -0.066614 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen dioxide.yml b/input/reference_sets/main/Dinitrogen dioxide.yml index f0c66c9b7f..958b4ab323 100644 --- a/input/reference_sets/main/Dinitrogen dioxide.yml +++ b/input/reference_sets/main/Dinitrogen dioxide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 N u0 p1 c0 {1,D} {4,S} 4 N u0 p1 c0 {2,D} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 49.55338601392902 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.669839 + - -0.101519 + - 0.023082 + - - 0.530365 + - -0.027287 + - -0.079123 + - - 0.329645 + - 0.093893 + - -1.981875 + - - 1.421915 + - 0.048154 + - -2.327146 + isotopes: + - 16 + - 14 + - 14 + - 16 + symbols: + - O + - N + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen pentoxide.yml b/input/reference_sets/main/Dinitrogen pentoxide.yml index 38cbe80cd2..cd285d0376 100644 --- a/input/reference_sets/main/Dinitrogen pentoxide.yml +++ b/input/reference_sets/main/Dinitrogen pentoxide.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 N u0 p0 c+1 {1,S} {2,S} {4,D} 7 N u0 p0 c+1 {1,S} {3,S} {5,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.329239794180367 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.137602 + - -0.994019 + - 0.706108 + - - 1.223262 + - 0.015719 + - 0.096553 + - - 2.129038 + - 0.570065 + - -0.416711 + - - 0.000699 + - 0.812932 + - -4.1e-05 + - - -1.223237 + - 0.017817 + - -0.096564 + - - -1.139321 + - -0.992108 + - -0.706051 + - - -2.12805 + - 0.573757 + - 0.416673 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -112,7 +161,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.227205681858045 + value: -29.227205681858038 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen tetraoxide.yml b/input/reference_sets/main/Dinitrogen tetraoxide.yml index 2f1e3d7b49..3769e241ff 100644 --- a/input/reference_sets/main/Dinitrogen tetraoxide.yml +++ b/input/reference_sets/main/Dinitrogen tetraoxide.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 N u0 p0 c+1 {1,S} {3,D} {6,S} 6 N u0 p0 c+1 {2,S} {4,D} {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.92141751108675 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.313607 + - -1.087964 + - -0.0 + - - 0.859544 + - 0.000862 + - -0.0 + - - 1.311217 + - 1.090684 + - -0.0 + - - -0.859316 + - -0.000973 + - 0.0 + - - -1.310989 + - -1.090795 + - 0.0 + - - -1.31338 + - 1.087852 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -57,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.8020677554651 + value: 3.802067755465099 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen trioxide.yml b/input/reference_sets/main/Dinitrogen trioxide.yml index 3366d18886..aacbb42634 100644 --- a/input/reference_sets/main/Dinitrogen trioxide.yml +++ b/input/reference_sets/main/Dinitrogen trioxide.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 N u0 p0 c+1 {1,S} {2,D} {5,S} 5 N u0 p1 c0 {3,D} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.447870327820404 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.556014 + - -1.213648 + - 0.0 + - - -0.610416 + - -0.025073 + - 0.0 + - - 0.996718 + - 0.723708 + - -0.0 + - - 1.743762 + - -0.133314 + - -0.0 + - - -1.525225 + - 0.734965 + - 0.0 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index 72b6384933..32d94ad764 100644 --- a/input/reference_sets/main/Dinitrogen.yml +++ b/input/reference_sets/main/Dinitrogen.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 N u0 p1 c0 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.026785058676207413 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.548483 + - - 0.0 + - 0.0 + - -0.548483 + isotopes: + - 14 + - 14 + symbols: + - N + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -105,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.9736574916259182 + value: 0.973657491625918 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index d415e11949..e6efd9a157 100644 --- a/input/reference_sets/main/Dioxidanide.yml +++ b/input/reference_sets/main/Dioxidanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p3 c-1 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.134440892359343 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.683414 + - 0.120332 + - 0.0 + - - -0.794068 + - -0.020085 + - 0.0 + - - 0.927569 + - -0.80891 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -126,7 +155,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.107153783640598 + value: -8.107153783640596 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxidanyl.yml b/input/reference_sets/main/Dioxidanyl.yml index 2cc485ac75..577efeaefa 100644 --- a/input/reference_sets/main/Dioxidanyl.yml +++ b/input/reference_sets/main/Dioxidanyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.4179962617731485 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.585595 + - 0.121918 + - 0.0 + - - -0.707794 + - -0.02501 + - 0.0 + - - 0.962353 + - -0.778343 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxirane.yml b/input/reference_sets/main/Dioxirane.yml index 75bc46ee6c..36d4217b1b 100644 --- a/input/reference_sets/main/Dioxirane.yml +++ b/input/reference_sets/main/Dioxirane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.547010601489974 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.722206 + - -3.3e-05 + - 0.0 + - - -0.438628 + - 0.732197 + - 0.0 + - - -0.438698 + - -0.732152 + - 0.0 + - - 1.306834 + - -6.1e-05 + - -0.931887 + - - 1.306834 + - -6.1e-05 + - 0.931887 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -168,7 +207,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.754096707940225 + value: 5.754096707940223 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxygen.yml b/input/reference_sets/main/Dioxygen.yml index 25c54ffa6e..9edae69430 100644 --- a/input/reference_sets/main/Dioxygen.yml +++ b/input/reference_sets/main/Dioxygen.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 O u1 p2 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.9803822499542936 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.595383 + - - 0.0 + - 0.0 + - -0.595383 + isotopes: + - 16 + - 16 + symbols: + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxymethyl.yml b/input/reference_sets/main/Dioxymethyl.yml index 62e0c9967e..e93d52938c 100644 --- a/input/reference_sets/main/Dioxymethyl.yml +++ b/input/reference_sets/main/Dioxymethyl.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.375390063032796 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.16812 + - -0.165558 + - 0.0 + - - 0.009981 + - 0.446588 + - 0.0 + - - -1.055582 + - -0.212442 + - -0.0 + - - -0.999881 + - -1.306049 + - -0.0 + - - -1.973669 + - 0.376469 + - -0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -90,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.73995222636044 + value: 27.739952226360437 class: ThermoData xyz_dict: coords: @@ -168,7 +207,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.85809074832331 + value: 32.858090748323306 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Disulfur monoxide.yml b/input/reference_sets/main/Disulfur monoxide.yml index 67f736b9a1..a9135eb966 100644 --- a/input/reference_sets/main/Disulfur monoxide.yml +++ b/input/reference_sets/main/Disulfur monoxide.yml @@ -4,13 +4,42 @@ adjacency_list: | 2 S u0 p2 c0 {1,D} 3 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.618550374205988 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.292505 + - -0.166873 + - -0.0 + - - -0.501181 + - 0.450446 + - 0.0 + - - -1.566127 + - -0.560599 + - 0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.33151839422071 + value: -13.331518394220707 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Disulfur.yml b/input/reference_sets/main/Disulfur.yml index 38f379f0e7..b04f7f5932 100644 --- a/input/reference_sets/main/Disulfur.yml +++ b/input/reference_sets/main/Disulfur.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 S u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.05268778277302 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.950519 + - - 0.0 + - 0.0 + - -0.950519 + isotopes: + - 32 + - 32 + symbols: + - S + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethane.yml b/input/reference_sets/main/Ethane.yml index 0748141174..ff792ca09c 100644 --- a/input/reference_sets/main/Ethane.yml +++ b/input/reference_sets/main/Ethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.142796182117653 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.761742 + - 1.7e-05 + - -5.1e-05 + - - 0.761742 + - -1.7e-05 + - 5.1e-05 + - - -1.164368 + - 0.043423 + - -1.023605 + - - -1.164458 + - -0.908079 + - 0.474115 + - - -1.164439 + - 0.864716 + - 0.549303 + - - 1.164458 + - 0.908091 + - -0.474091 + - - 1.164439 + - -0.864702 + - -0.549325 + - - 1.164368 + - -0.04345 + - 1.023604 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index de023f7b70..aa407c28a2 100644 --- a/input/reference_sets/main/Ethanedithioamide.yml +++ b/input/reference_sets/main/Ethanedithioamide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.479900984476494 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.151791 + - -0.235996 + - 2.2e-05 + - - 0.634798 + - 0.432521 + - 2.0e-05 + - - 0.386612 + - 1.735433 + - 1.9e-05 + - - -0.634808 + - -0.432523 + - 2.0e-05 + - - -0.386621 + - -1.735436 + - 1.9e-05 + - - -2.151801 + - 0.235994 + - 2.2e-05 + - - 1.154611 + - 2.393091 + - 1.9e-05 + - - -0.589063 + - 2.036606 + - 1.9e-05 + - - 0.589054 + - -2.036608 + - 1.9e-05 + - - -1.15462 + - -2.393093 + - 2.0e-05 + isotopes: + - 32 + - 12 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - N + - C + - N + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -273,7 +337,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.846310958222492 + value: 24.846310958222485 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index a05b42ce75..db0e5a66f2 100644 --- a/input/reference_sets/main/Ethanethiol.yml +++ b/input/reference_sets/main/Ethanethiol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.777631625088248 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.639349 + - -0.349848 + - -0.057437 + - - 0.489769 + - 0.634763 + - 0.089901 + - - -1.167612 + - -0.107426 + - -0.091094 + - - 1.594973 + - -0.865851 + - -1.027495 + - - 1.610648 + - -1.11551 + - 0.733163 + - - 2.606658 + - 0.171901 + - 0.015695 + - - 0.529357 + - 1.40011 + - -0.700015 + - - 0.542136 + - 1.170008 + - 1.049623 + - - -1.099204 + - -0.913347 + - 0.98864 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -252,7 +311,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.81609148124776 + value: -10.816091481247756 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethanol.yml b/input/reference_sets/main/Ethanol.yml index 2e4db83db3..1d754ec92e 100644 --- a/input/reference_sets/main/Ethanol.yml +++ b/input/reference_sets/main/Ethanol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.51798365532654 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.215994 + - -0.222288 + - -9.0e-06 + - - -0.094592 + - 0.536166 + - -2.9e-05 + - - -1.148436 + - -0.394446 + - 7.6e-05 + - - 1.285994 + - -0.86462 + - 0.890072 + - - 1.28594 + - -0.86476 + - -0.889994 + - - 2.069624 + - 0.471295 + - -9.0e-05 + - - -0.138396 + - 1.196612 + - 0.889412 + - - -0.13845 + - 1.196471 + - -0.889572 + - - -1.980242 + - 0.08515 + - 6.3e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethenol.yml b/input/reference_sets/main/Ethenol.yml index 68e8422ea8..6d2a5c86b6 100644 --- a/input/reference_sets/main/Ethenol.yml +++ b/input/reference_sets/main/Ethenol.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.82166984723489 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.195852 + - -0.210365 + - 0.0 + - - 0.0279 + - 0.435948 + - 0.0 + - - -1.202833 + - -0.109202 + - 0.0 + - - 1.254923 + - -1.303148 + - 0.0 + - - 2.129386 + - 0.351919 + - 0.0 + - - -0.028688 + - 1.528552 + - 0.0 + - - -1.126628 + - -1.069792 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxide.yml b/input/reference_sets/main/Ethoxide.yml index 0c1613686c..6ce2f00f13 100644 --- a/input/reference_sets/main/Ethoxide.yml +++ b/input/reference_sets/main/Ethoxide.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.550401102698379 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.172913 + - -0.203777 + - -3.0e-06 + - - -0.245418 + - 0.463249 + - 6.0e-06 + - - -1.238879 + - -0.370595 + - 8.6e-05 + - - 1.265364 + - -0.855856 + - 0.888534 + - - 1.265305 + - -0.855956 + - -0.888473 + - - 2.010072 + - 0.526934 + - -7.2e-05 + - - -0.174567 + - 1.212449 + - 0.892789 + - - -0.174627 + - 1.212348 + - -0.892866 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxy.yml b/input/reference_sets/main/Ethoxy.yml index b22e7f6d3f..00c8c3d59b 100644 --- a/input/reference_sets/main/Ethoxy.yml +++ b/input/reference_sets/main/Ethoxy.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.348993480696464 + value: -3.348993480696463 class: ThermoData xyz_dict: coords: @@ -70,7 +70,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.7459110452024076 + value: -3.7459110452024067 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethoxyacetonitrile.yml b/input/reference_sets/main/Ethoxyacetonitrile.yml index 5a9d9fffbc..1433a76b9a 100644 --- a/input/reference_sets/main/Ethoxyacetonitrile.yml +++ b/input/reference_sets/main/Ethoxyacetonitrile.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.811522234187909 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.527652 + - -1.01533 + - -0.136197 + - - 1.802491 + - -0.122543 + - -0.029575 + - - 0.846861 + - 1.001671 + - 0.114135 + - - -0.424745 + - 0.70137 + - -0.344606 + - - -1.117739 + - -0.260131 + - 0.423793 + - - -2.491251 + - -0.457312 + - -0.175407 + - - 1.226759 + - 1.848434 + - -0.475529 + - - 0.849775 + - 1.305452 + - 1.180013 + - - -0.557377 + - -1.214749 + - 0.433594 + - - -1.192344 + - 0.086269 + - 1.474035 + - - -3.056711 + - -1.199574 + - 0.405695 + - - -2.409424 + - -0.814047 + - -1.211845 + - - -3.05243 + - 0.488024 + - -0.177623 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -99,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.604895708560008 + value: -17.60489570856 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethoxyethene.yml b/input/reference_sets/main/Ethoxyethene.yml index f6322e046c..e78e5d972a 100644 --- a/input/reference_sets/main/Ethoxyethene.yml +++ b/input/reference_sets/main/Ethoxyethene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.58320559427805 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.052773 + - -0.586168 + - 2.0e-06 + - - 1.347855 + - 0.550794 + - -4.0e-06 + - - 0.014796 + - 0.702358 + - -1.5e-05 + - - -0.784676 + - -0.459171 + - -2.2e-05 + - - -2.238025 + - -0.040935 + - -3.4e-05 + - - 3.14126 + - -0.527304 + - 1.1e-05 + - - 1.599572 + - -1.578346 + - -1.0e-06 + - - 1.840603 + - 1.527443 + - 0.0 + - - -0.549244 + - -1.07226 + - -0.8902 + - - -0.549259 + - -1.072261 + - 0.89016 + - - -2.467922 + - 0.560473 + - 0.891067 + - - -2.467906 + - 0.560473 + - -0.89114 + - - -2.888473 + - -0.927301 + - -4.0e-05 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl acetate.yml b/input/reference_sets/main/Ethyl acetate.yml index d4f14b5df8..a50915c5cf 100644 --- a/input/reference_sets/main/Ethyl acetate.yml +++ b/input/reference_sets/main/Ethyl acetate.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -93.01318644619097 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.132387 + - -0.878019 + - -9.0e-06 + - - 1.035725 + - 0.153131 + - 4.6e-05 + - - -0.172676 + - -0.425118 + - 6.5e-05 + - - -1.301182 + - 0.447624 + - 0.000118 + - - -2.550575 + - -0.402292 + - 0.000121 + - - 1.195855 + - 1.344737 + - 7.3e-05 + - - 2.038369 + - -1.522329 + - 0.885553 + - - 3.10658 + - -0.377594 + - -3.9e-05 + - - 2.038301 + - -1.522309 + - -0.885578 + - - -1.251281 + - 1.102252 + - -0.884436 + - - -1.25124 + - 1.102198 + - 0.884711 + - - -2.587256 + - -1.045176 + - 0.891357 + - - -3.442139 + - 0.241033 + - 0.000162 + - - -2.587298 + - -1.04512 + - -0.891153 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl bromide.yml b/input/reference_sets/main/Ethyl bromide.yml index d908a78de0..811c6eaec0 100644 --- a/input/reference_sets/main/Ethyl bromide.yml +++ b/input/reference_sets/main/Ethyl bromide.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.059866256515591 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.062101 + - -0.400743 + - -1.1e-05 + - - 1.002746 + - 0.680726 + - -7.0e-05 + - - -0.803346 + - -0.056338 + - 0.000469 + - - 1.981242 + - -1.039599 + - -0.890875 + - - 3.060049 + - 0.065796 + - -0.000323 + - - 1.981594 + - -1.039158 + - 0.891201 + - - 1.064211 + - 1.318132 + - 0.890753 + - - 1.06386 + - 1.31769 + - -0.891233 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl methyl sulfite.yml b/input/reference_sets/main/Ethyl methyl sulfite.yml index 6e401324a5..1da861dfd6 100644 --- a/input/reference_sets/main/Ethyl methyl sulfite.yml +++ b/input/reference_sets/main/Ethyl methyl sulfite.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -73.25029118312074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.781337 + - -0.014789 + - -0.5196 + - - 1.57869 + - 0.835324 + - -0.172589 + - - 0.863379 + - 0.270792 + - 0.942338 + - - -0.478571 + - -0.583448 + - 0.657267 + - - -0.29583 + - -1.413861 + - -0.536255 + - - -1.356324 + - 0.746709 + - 0.154682 + - - -2.551729 + - 0.468602 + - -0.551319 + - - 3.440807 + - -0.132328 + - 0.352224 + - - 2.458272 + - -1.009172 + - -0.857138 + - - 3.356369 + - 0.460547 + - -1.32826 + - - 0.896883 + - 0.938313 + - -1.029743 + - - 1.868431 + - 1.844374 + - 0.152055 + - - -2.361548 + - -0.176819 + - -1.42257 + - - -2.940426 + - 1.43575 + - -0.893816 + - - -3.307562 + - -0.006594 + - 0.09805 + isotopes: + - 12 + - 12 + - 16 + - 32 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - S + - O + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -378,7 +467,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -111.55700724941123 + value: -111.5570072494112 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl propyl sulfide.yml b/input/reference_sets/main/Ethyl propyl sulfide.yml index 9919d75d3f..0a371a5e3e 100644 --- a/input/reference_sets/main/Ethyl propyl sulfide.yml +++ b/input/reference_sets/main/Ethyl propyl sulfide.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.905773948909918 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.449956 + - -0.210794 + - 0.72143 + - - -1.535909 + - -0.839426 + - -0.322816 + - - -0.651914 + - 0.157111 + - -1.070719 + - - 0.465352 + - 1.162033 + - -0.041638 + - - 1.457278 + - -0.11555 + - 0.79017 + - - 2.273772 + - -1.003475 + - -0.136971 + - - -1.866189 + - 0.319995 + - 1.487985 + - - -3.065134 + - -0.973536 + - 1.221118 + - - -3.130671 + - 0.52264 + - 0.260581 + - - -2.139546 + - -1.375503 + - -1.075077 + - - -0.90251 + - -1.610317 + - 0.148567 + - - -0.067074 + - -0.356403 + - -1.849738 + - - -1.273432 + - 0.905962 + - -1.587778 + - - 2.118463 + - 0.460016 + - 1.45596 + - - 0.80685 + - -0.718123 + - 1.444165 + - - 2.90751 + - -1.68979 + - 0.446083 + - - 1.627785 + - -1.620186 + - -0.780216 + - - 2.922715 + - -0.399687 + - -0.788258 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl.yml b/input/reference_sets/main/Ethyl.yml index ee2ef95bb6..941968ab59 100644 --- a/input/reference_sets/main/Ethyl.yml +++ b/input/reference_sets/main/Ethyl.yml @@ -9,6 +9,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.8102407868431 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.692035 + - 7.8e-05 + - -0.004227 + - - 0.793378 + - 0.000131 + - -0.026912 + - - -1.111128 + - -0.886313 + - -0.505903 + - - -1.110893 + - 0.897369 + - -0.486342 + - - -1.08892 + - -0.011227 + - 1.031402 + - - 1.355689 + - -0.935059 + - 0.031688 + - - 1.355935 + - 0.933664 + - 0.052182 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index ae51b8ac97..2198e56740 100644 --- a/input/reference_sets/main/Ethylbenzene.yml +++ b/input/reference_sets/main/Ethylbenzene.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.74290698261619 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.320948 + - 0.007281 + - -0.236412 + - - 1.630842 + - 1.209078 + - -0.083401 + - - 0.265804 + - 1.200953 + - 0.198807 + - - -0.435008 + - -0.003023 + - 0.334696 + - - 0.270489 + - -1.201731 + - 0.178066 + - - 1.635538 + - -1.19966 + - -0.104195 + - - -1.924029 + - -0.008113 + - 0.588109 + - - -2.739503 + - 0.001492 + - -0.707202 + - - 3.391016 + - 0.011255 + - -0.45509 + - - 2.159568 + - 2.16006 + - -0.181438 + - - -0.267719 + - 2.148191 + - 0.320144 + - - -0.259333 + - -2.152995 + - 0.283014 + - - 2.167965 + - -2.146739 + - -0.218617 + - - -2.190798 + - -0.895982 + - 1.183544 + - - -2.194235 + - 0.868289 + - 1.198789 + - - -2.507754 + - -0.880351 + - -1.323859 + - - -2.511212 + - 0.894755 + - -1.30852 + - - -3.819864 + - -0.002422 + - -0.497812 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylcyclobutane.yml b/input/reference_sets/main/Ethylcyclobutane.yml index 550e277b23..26ba1d442c 100644 --- a/input/reference_sets/main/Ethylcyclobutane.yml +++ b/input/reference_sets/main/Ethylcyclobutane.yml @@ -19,13 +19,117 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.558355830600529 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.449347 + - -0.343593 + - 0.073575 + - - 1.313781 + - 0.621311 + - -0.250848 + - - -0.011706 + - 0.210363 + - 0.367592 + - - -0.710221 + - -1.076661 + - -0.135707 + - - -2.063774 + - -0.34345 + - -0.019332 + - - -1.293342 + - 0.994231 + - 0.001782 + - - 3.394692 + - -0.02946 + - -0.393419 + - - 2.220951 + - -1.359524 + - -0.285981 + - - 2.617572 + - -0.407968 + - 1.160409 + - - 1.573965 + - 1.637286 + - 0.093503 + - - 1.187557 + - 0.692676 + - -1.345979 + - - 0.093705 + - 0.16501 + - 1.465904 + - - -0.57185 + - -2.002261 + - 0.442548 + - - -0.44838 + - -1.28124 + - -1.187035 + - - -2.55443 + - -0.545969 + - 0.944689 + - - -2.800058 + - -0.497951 + - -0.821436 + - - -1.213661 + - 1.433078 + - -1.005988 + - - -1.633557 + - 1.777554 + - 0.695433 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.644526893357135 + value: -6.644526893357133 class: ThermoData xyz_dict: coords: @@ -129,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.64925792604822 + value: -7.649257926048218 class: ThermoData xyz_dict: coords: @@ -441,7 +545,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.9451634965317932 + value: -1.9451634965317928 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylene glycol.yml b/input/reference_sets/main/Ethylene glycol.yml index db1325b574..06a02a3c9c 100644 --- a/input/reference_sets/main/Ethylene glycol.yml +++ b/input/reference_sets/main/Ethylene glycol.yml @@ -11,13 +11,77 @@ adjacency_list: | 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -82.19453622581035 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.414376 + - -0.582224 + - -0.170975 + - - 0.740901 + - 0.561934 + - 0.26746 + - - -0.680851 + - 0.59122 + - -0.258636 + - - -1.302349 + - -0.588826 + - 0.200497 + - - 0.816142 + - -1.318201 + - 0.005524 + - - 1.290172 + - 1.444226 + - -0.095755 + - - 0.710068 + - 0.622888 + - 1.374279 + - - -0.653824 + - 0.625235 + - -1.364085 + - - -1.201282 + - 1.499772 + - 0.10124 + - - -2.120163 + - -0.725723 + - -0.282624 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -93.31111924743382 + value: -93.3111192474338 class: ThermoData xyz_dict: coords: @@ -81,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -93.90340653950746 + value: -93.90340653950743 class: ThermoData xyz_dict: coords: @@ -273,7 +337,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -86.93275209207083 + value: -86.9327520920708 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylene.yml b/input/reference_sets/main/Ethylene.yml index 7e7377a11f..d80160f10d 100644 --- a/input/reference_sets/main/Ethylene.yml +++ b/input/reference_sets/main/Ethylene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.93791106408064 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.664987 + - -3.7e-05 + - -0.0 + - - -0.665008 + - 7.0e-06 + - -2.0e-06 + - - 1.239064 + - 0.931046 + - 0.0 + - - 1.239002 + - -0.931158 + - 0.0 + - - -1.239022 + - 0.931128 + - -2.0e-06 + - - -1.239084 + - -0.931076 + - -2.0e-06 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index 56843849be..d3ad5bd127 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.189875232727407 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.457468 + - -0.556127 + - -0.235052 + - - 0.732273 + - 0.589559 + - 0.275962 + - - -0.680239 + - 0.595504 + - -0.293664 + - - -1.395137 + - -0.603505 + - 0.122169 + - - 2.321269 + - -0.704213 + - 0.279867 + - - 0.872662 + - -1.380084 + - -0.095544 + - - 1.240996 + - 1.521105 + - -0.025546 + - - 0.654945 + - 0.625089 + - 1.386734 + - - -0.602663 + - 0.583733 + - -1.392502 + - - -1.183254 + - 1.542764 + - -0.011736 + - - -1.678781 + - -0.531006 + - 1.097527 + - - -2.243908 + - -0.733958 + - -0.421343 + isotopes: + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -315,7 +389,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.800763644033738 + value: -7.8007636440337365 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index a7cb041586..ff8ab9837d 100644 --- a/input/reference_sets/main/Ethylidene.yml +++ b/input/reference_sets/main/Ethylidene.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 85.31334836572177 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.844414 + - 0.159398 + - -0.000537 + - - -0.611097 + - -0.024147 + - -0.000117 + - - 1.69366 + - -0.529282 + - 0.000664 + - - -0.96167 + - -0.580717 + - -0.890949 + - - -1.132341 + - 0.947756 + - -0.001849 + - - -0.961564 + - -0.577481 + - 0.892769 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index e393737256..49d4a12f33 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 126.203554008864 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.941289 + - 1.0e-06 + - -0.041629 + - - 0.497769 + - 1.0e-06 + - -0.020087 + - - 0.563761 + - -1.4e-05 + - 1.099657 + - - 1.011927 + - -0.916227 + - -0.369679 + - - 1.011928 + - 0.916234 + - -0.369663 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethynol anion.yml b/input/reference_sets/main/Ethynol anion.yml index 2cb48be67a..e505d39584 100644 --- a/input/reference_sets/main/Ethynol anion.yml +++ b/input/reference_sets/main/Ethynol anion.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {4,D} 4 O u0 p2 c0 {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.42363455514544 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.239626 + - -0.056115 + - 0.0 + - - -0.014055 + - 0.023845 + - 0.0 + - - -1.234661 + - -0.013587 + - 0.0 + - - 2.194488 + - 0.441907 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroacetylene.yml b/input/reference_sets/main/Fluoroacetylene.yml index 3bbee791a9..b8c287d0f3 100644 --- a/input/reference_sets/main/Fluoroacetylene.yml +++ b/input/reference_sets/main/Fluoroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.58641678272858 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.287675 + - - 0.0 + - 0.0 + - 0.085803 + - - 0.0 + - 0.0 + - -1.185889 + - - 0.0 + - 0.0 + - 2.360408 + isotopes: + - 12 + - 12 + - 19 + - 1 + symbols: + - C + - C + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -147,7 +181,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.989610947457916 + value: 29.989610947457912 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluorobenzene.yml b/input/reference_sets/main/Fluorobenzene.yml index 4a4ce8de5f..454f3773b9 100644 --- a/input/reference_sets/main/Fluorobenzene.yml +++ b/input/reference_sets/main/Fluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.6050013407605667 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.831279 + - 3.0e-06 + - 0.0 + - - 1.13102 + - 1.206616 + - 0.0 + - - -0.26302 + - 1.214974 + - 0.0 + - - -0.938412 + - -2.0e-06 + - -0.0 + - - -0.263016 + - -1.214976 + - -0.0 + - - 1.131024 + - -1.206613 + - -0.0 + - - -2.272543 + - -5.0e-06 + - -0.0 + - - 2.922792 + - 5.0e-06 + - 0.0 + - - 1.673225 + - 2.15458 + - 0.0 + - - -0.833553 + - 2.145018 + - 0.0 + - - -0.833545 + - -2.145022 + - -0.0 + - - 1.673233 + - -2.154576 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index 203a61a77c..35e373826d 100644 --- a/input/reference_sets/main/Fluorodioxidanyl.yml +++ b/input/reference_sets/main/Fluorodioxidanyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 O u1 p2 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.992845686762836 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.186009 + - -0.173276 + - 0.0 + - - -0.23891 + - 0.506532 + - 0.0 + - - -1.093184 + - -0.311748 + - -0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index d1ec30ed2e..77ac167463 100644 --- a/input/reference_sets/main/Fluoroethane.yml +++ b/input/reference_sets/main/Fluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -60.52791219781485 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.186755 + - -0.222341 + - -0.0 + - - -0.118896 + - 0.53786 + - -0.0 + - - -1.181567 + - -0.336845 + - 6.0e-06 + - - 2.035577 + - 0.477558 + - -5.0e-06 + - - 1.264072 + - -0.861225 + - -0.891573 + - - 1.264076 + - -0.861218 + - 0.891577 + - - -0.203093 + - 1.180846 + - 0.892532 + - - -0.203098 + - 1.180839 + - -0.892537 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroform.yml b/input/reference_sets/main/Fluoroform.yml index abbdfe8a52..1ff601499f 100644 --- a/input/reference_sets/main/Fluoroform.yml +++ b/input/reference_sets/main/Fluoroform.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -162.6844585855189 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.4e-05 + - 2.2e-05 + - -0.333005 + - - 0.589312 + - -1.097584 + - 0.127734 + - - -1.245168 + - 0.038459 + - 0.127848 + - - 0.65585 + - 1.059152 + - 0.127835 + - - -0.000102 + - 6.3e-05 + - -1.434878 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -51,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -168.24311913882792 + value: -168.24311913882786 class: ThermoData xyz_dict: coords: @@ -168,7 +207,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -169.3698321446074 + value: -169.36983214460736 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index aed5ac8d88..ab9fdb0b07 100644 --- a/input/reference_sets/main/Fluoroformyl.yml +++ b/input/reference_sets/main/Fluoroformyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u1 p0 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.97996503599223 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.089316 + - -0.119928 + - 0.0 + - - -0.118333 + - 0.401474 + - -0.0 + - - -1.139091 + - -0.165568 + - -0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index 0bf4e0e6ca..81e785f908 100644 --- a/input/reference_sets/main/Fluoromethylene.yml +++ b/input/reference_sets/main/Fluoromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.76971152654997 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.690845 + - 0.189714 + - -0.0 + - - -0.58679 + - -0.027367 + - 0.0 + - - 1.118666 + - -0.858558 + - -0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index 89fcd312ea..920fd5f619 100644 --- a/input/reference_sets/main/Fluoromethylidyne.yml +++ b/input/reference_sets/main/Fluoromethylidyne.yml @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.72494504132201 + value: 57.724945041321995 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluorooxidanyl.yml b/input/reference_sets/main/Fluorooxidanyl.yml index a2def7f42e..2c439fc0a8 100644 --- a/input/reference_sets/main/Fluorooxidanyl.yml +++ b/input/reference_sets/main/Fluorooxidanyl.yml @@ -4,13 +4,37 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.68319425273381 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.701068 + - - 0.0 + - 0.0 + - -0.622448 + isotopes: + - 16 + - 19 + symbols: + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.0786855273465 + value: 27.078685527346494 class: ThermoData xyz_dict: coords: @@ -34,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.01353865250353 + value: 27.013538652503524 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formaldehyde cation.yml b/input/reference_sets/main/Formaldehyde cation.yml index eed7120da6..704b1a2149 100644 --- a/input/reference_sets/main/Formaldehyde cation.yml +++ b/input/reference_sets/main/Formaldehyde cation.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 218.50769874420462 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.518927 + - - 0.0 + - -0.0 + - -0.667575 + - - 0.977523 + - 0.0 + - 1.083013 + - - -0.977523 + - -0.0 + - 1.083013 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index 4f79a2b7da..2686d039a8 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.194563539346934 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.517147 + - - 0.0 + - -0.0 + - -0.679103 + - - 0.943725 + - 0.0 + - 1.116816 + - - -0.943725 + - -0.0 + - 1.116816 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index 83b44241f1..f04277681c 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -83.58553306599809 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.30183 + - - -1.131541 + - 0.0 + - -0.211097 + - - 1.131541 + - -0.0 + - -0.211097 + - - -0.0 + - 0.0 + - 1.467518 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -147,7 +181,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -103.47574316597937 + value: -103.47574316597935 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formic acid.yml b/input/reference_sets/main/Formic acid.yml index 1294e0c174..9ab3c31b96 100644 --- a/input/reference_sets/main/Formic acid.yml +++ b/input/reference_sets/main/Formic acid.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -83.6310620177162 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.128501 + - -0.396524 + - 0.000182 + - - -1.123628 + - 0.266268 + - 6.1e-05 + - - 1.112843 + - 0.088536 + - 0.000397 + - - -0.099597 + - -1.504966 + - 0.000131 + - - 1.045976 + - 1.056115 + - 0.000434 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl anion.yml b/input/reference_sets/main/Formyl anion.yml index f05cb8c84b..50eb3ada3f 100644 --- a/input/reference_sets/main/Formyl anion.yml +++ b/input/reference_sets/main/Formyl anion.yml @@ -4,13 +4,42 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.12139947279598 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.571276 + - 0.240576 + - -0.0 + - - -0.61835 + - -0.042493 + - 0.0 + - - 1.278421 + - -0.868678 + - -0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.2093617301930837 + value: 3.209361730193083 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyl chloride.yml b/input/reference_sets/main/Formyl chloride.yml index 97a2eb3150..604a04f2da 100644 --- a/input/reference_sets/main/Formyl chloride.yml +++ b/input/reference_sets/main/Formyl chloride.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.45481383483558 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.681787 + - -0.421974 + - -0.0 + - - 1.586319 + - 0.332701 + - -0.0 + - - -1.01837 + - 0.078312 + - 0.0 + - - 0.749959 + - -1.527794 + - -0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl fluoride.yml b/input/reference_sets/main/Formyl fluoride.yml index 3a564f1d0f..b3811ae771 100644 --- a/input/reference_sets/main/Formyl fluoride.yml +++ b/input/reference_sets/main/Formyl fluoride.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -86.48877145078295 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.080393 + - -0.193827 + - 0.0 + - - -0.123122 + - 0.37132 + - -0.0 + - - -1.123525 + - -0.248841 + - -0.0 + - - -0.015994 + - 1.473154 + - -0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -45,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -92.17725406663747 + value: -92.17725406663745 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index a5bb068219..983dc04071 100644 --- a/input/reference_sets/main/Formyl.yml +++ b/input/reference_sets/main/Formyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u1 p0 c0 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.220635607695776 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.556709 + - -0.175208 + - 0.0 + - - 1.366209 + - 0.617288 + - 0.0 + - - -0.593747 + - 0.052013 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -127,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.379239337337273 + value: 13.37923933733727 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index d12360543f..fa55d02377 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.959423095920943 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.061296 + - -0.225088 + - -6.0e-06 + - - -1.168695 + - 0.221711 + - 7.0e-06 + - - 1.141658 + - 0.122953 + - 4.0e-06 + - - 0.088334 + - -1.381674 + - -3.8e-05 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulminic acid.yml b/input/reference_sets/main/Fulminic acid.yml index 620c67a969..20e6c2bce2 100644 --- a/input/reference_sets/main/Fulminic acid.yml +++ b/input/reference_sets/main/Fulminic acid.yml @@ -5,13 +5,47 @@ adjacency_list: | 3 C u0 p1 c-1 {2,T} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.93534132522223 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.074234 + - -0.1196 + - 0.0 + - - -0.228131 + - 0.015082 + - -0.0 + - - -1.402903 + - 0.009485 + - -0.0 + - - 1.437974 + - 0.778547 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 56.081104338619646 + value: 56.08110433861963 class: ThermoData xyz_dict: coords: @@ -147,7 +181,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 59.48740600534745 + value: 59.48740600534744 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index 255db6128f..2f7d4771b4 100644 --- a/input/reference_sets/main/Fulvene.yml +++ b/input/reference_sets/main/Fulvene.yml @@ -13,13 +13,87 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 77.50618342278877 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.101456 + - -1.2e-05 + - -0.0 + - - 0.760193 + - -2.0e-06 + - -0.0 + - - -0.126341 + - 1.179036 + - 0.0 + - - -1.403298 + - 0.736787 + - 0.0 + - - -1.403309 + - -0.736759 + - 0.0 + - - -0.126358 + - -1.179027 + - 0.0 + - - 2.669033 + - 0.934224 + - -0.0 + - - 2.669019 + - -0.934257 + - -0.0 + - - 0.218405 + - 2.21246 + - -0.0 + - - -2.301016 + - 1.355679 + - 0.0 + - - -2.301036 + - -1.355638 + - 0.0 + - - 0.218372 + - -2.212456 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.517444401408746 + value: 52.51744440140873 class: ThermoData xyz_dict: coords: @@ -167,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 110.9571976447652 + value: 110.95719764476517 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index 41e6df7aa7..3e24392d70 100644 --- a/input/reference_sets/main/Furan.yml +++ b/input/reference_sets/main/Furan.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.231414400611076 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000294 + - -1.148926 + - 0.0 + - - -1.086674 + - -0.352282 + - -0.0 + - - -0.717063 + - 0.957768 + - -0.0 + - - 0.71664 + - 0.958063 + - 0.0 + - - 1.086823 + - -0.351797 + - 0.0 + - - -2.05046 + - -0.85362 + - -0.0 + - - -1.380858 + - 1.818806 + - -0.0 + - - 1.380109 + - 1.819356 + - 0.0 + - - 2.050825 + - -0.852706 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index 15debfbf88..35d062c1d9 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.547338263010516 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.716402 + - -0.174838 + - 0.0 + - - 0.657513 + - 0.386714 + - 0.0 + - - -0.657517 + - -0.386716 + - -0.0 + - - -1.716406 + - 0.174835 + - -0.0 + - - 0.54069 + - 1.497935 + - 0.0 + - - -0.540694 + - -1.497937 + - -0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index 02efbf595c..95ffd55b39 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.502699567136474 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.698054 + - 0.074489 + - 0.094597 + - - -0.698043 + - 0.0746 + - -0.094508 + - - 1.147752 + - 0.316896 + - -0.784451 + - - 1.063737 + - -0.831915 + - 0.388476 + - - -1.063744 + - -0.831495 + - -0.38932 + - - -1.147737 + - 0.31611 + - 0.784789 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index 7cb6e40e40..632f4dec7c 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.92764685063657 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.176528 + - 0.267847 + - 0.000837 + - - 0.862105 + - 0.696145 + - 0.000371 + - - -0.180876 + - -0.184354 + - -0.000107 + - - 0.16943 + - -1.481071 + - -8.7e-05 + - - -1.756337 + - 0.366947 + - -0.000661 + - - 2.670996 + - 0.587838 + - 0.831782 + - - 2.671633 + - 0.587986 + - -0.829672 + - - 0.609196 + - 1.67916 + - 0.000361 + - - -0.563275 + - -2.173846 + - -0.00043 + - - 1.151982 + - -1.728343 + - 0.000267 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -81,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.950615454112647 + value: 30.95061545411264 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index 4fb68a48bc..7454b98ffd 100644 --- a/input/reference_sets/main/Hydrazino.yml +++ b/input/reference_sets/main/Hydrazino.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.50135341799452 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.585326 + - -0.025248 + - 0.07239 + - - -0.736855 + - 0.155572 + - -0.029574 + - - 1.021084 + - -0.904973 + - -0.199727 + - - 1.136656 + - 0.796235 + - -0.152536 + - - -1.149855 + - -0.782983 + - 0.029225 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -52,7 +91,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 53.84966055734789 + value: 53.849660557347875 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazoic acid.yml b/input/reference_sets/main/Hydrazoic acid.yml index c841ab3994..6a93b5db5f 100644 --- a/input/reference_sets/main/Hydrazoic acid.yml +++ b/input/reference_sets/main/Hydrazoic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 N u0 p2 c-1 {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 73.54938159383177 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.110439 + - -0.134708 + - 0.0 + - - -0.110024 + - 0.018638 + - 0.0 + - - -1.238606 + - 0.006399 + - 0.0 + - - 1.58325 + - 0.771414 + - 0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -79,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 50.28299233229843 + value: 50.28299233229841 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen bromide.yml b/input/reference_sets/main/Hydrogen bromide.yml index 891221b39e..af4fa4ca9c 100644 --- a/input/reference_sets/main/Hydrogen bromide.yml +++ b/input/reference_sets/main/Hydrogen bromide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.6396068355134945 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.040615 + - - 0.0 + - 0.0 + - -1.380183 + isotopes: + - 79 + - 1 + symbols: + - Br + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen chloride.yml b/input/reference_sets/main/Hydrogen chloride.yml index eec780f0f0..8c4ed78848 100644 --- a/input/reference_sets/main/Hydrogen chloride.yml +++ b/input/reference_sets/main/Hydrogen chloride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.662065282934552 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.073969 + - - 0.0 + - 0.0 + - -1.210922 + isotopes: + - 35 + - 1 + symbols: + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index 750e12eca4..5b1f63d795 100644 --- a/input/reference_sets/main/Hydrogen cyanide.yml +++ b/input/reference_sets/main/Hydrogen cyanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p0 c0 {1,T} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.679656205580095 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.494698 + - - 0.0 + - 0.0 + - 0.657647 + - - 0.0 + - 0.0 + - -1.573291 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index 77dd483ae1..94bbd18828 100644 --- a/input/reference_sets/main/Hydrogen fluoride.yml +++ b/input/reference_sets/main/Hydrogen fluoride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.67630157004056 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.09004 + - - 0.0 + - 0.0 + - -0.828937 + isotopes: + - 19 + - 1 + symbols: + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen isocyanide.yml b/input/reference_sets/main/Hydrogen isocyanide.yml index 0c9d869a58..5ea1647104 100644 --- a/input/reference_sets/main/Hydrogen isocyanide.yml +++ b/input/reference_sets/main/Hydrogen isocyanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p1 c-1 {1,T} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 50.50965160179583 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.743453 + - - 0.0 + - 0.0 + - -0.427952 + - - 0.0 + - 0.0 + - -1.431191 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index f61f3ef3b2..581047302c 100644 --- a/input/reference_sets/main/Hydrogen peroxide.yml +++ b/input/reference_sets/main/Hydrogen peroxide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.33612328327687 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.697808 + - -0.123358 + - -0.035387 + - - 0.697808 + - 0.123358 + - -0.035387 + - - -1.02393 + - 0.6431 + - 0.453505 + - - 1.02393 + - -0.6431 + - 0.453505 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index 0def3ffe11..4ee2d15c10 100644 --- a/input/reference_sets/main/Hydrogen sulfide.yml +++ b/input/reference_sets/main/Hydrogen sulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.285329791759191 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.105349 + - - -0.974511 + - 0.0 + - -0.825539 + - - 0.974511 + - -0.0 + - -0.825539 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index 3e0fce9250..8d4a6e673a 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 O u0 p3 c-1 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.930303920708997 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.113874 + - - 0.0 + - 0.0 + - -0.864413 + isotopes: + - 16 + - 1 + symbols: + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -105,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.942206426851977 + value: -14.942206426851973 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index 3b95344478..ae65fc959f 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u1 p0 c0 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.90230060240035 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.109137 + - -0.018349 + - -0.0 + - - -0.130283 + - 0.421658 + - 0.0 + - - -1.151237 + - -0.174635 + - 0.0 + - - 1.107282 + - -0.993406 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index c9d7d64b15..380b1afd85 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 O u1 p2 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.050331712052717 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.108827 + - - 0.0 + - 0.0 + - -0.866346 + isotopes: + - 16 + - 1 + symbols: + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index be8a670a64..10cfb2d867 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -6,13 +6,52 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.540077607405082 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.669986 + - -1.8e-05 + - -0.153382 + - - 0.711938 + - 3.0e-06 + - 0.137685 + - - -1.045544 + - -0.810713 + - 0.34237 + - - -1.045544 + - 0.810778 + - 0.342205 + - - 1.119193 + - -7.9e-05 + - -0.733431 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.5636567650975 + value: -9.563656765097496 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index e159c49bce..b144db253e 100644 --- a/input/reference_sets/main/Hydroxymethyl.yml +++ b/input/reference_sets/main/Hydroxymethyl.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.7184714860128306 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.673204 + - -0.029325 + - 0.085525 + - - -0.666185 + - 0.124546 + - -0.040215 + - - 1.239421 + - 0.887484 + - -0.087369 + - - 1.120617 + - -1.001179 + - -0.151034 + - - -1.0974 + - -0.728851 + - 0.059757 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index f434af57b4..9fb0ed7ef1 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.340372109824635 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.698412 + - 0.227791 + - -0.0 + - - -0.545025 + - -0.154414 + - 0.0 + - - 1.253764 + - -0.748283 + - -0.0 + - - -1.10904 + - 0.633375 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -148,7 +182,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.031596118974907 + value: 30.0315961189749 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index d97cd8bdd0..caacc3d94f 100644 --- a/input/reference_sets/main/Hydroxymethylium.yml +++ b/input/reference_sets/main/Hydroxymethylium.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 164.31198749023145 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.619183 + - -0.03353 + - -0.0 + - - -0.610404 + - 0.127926 + - 0.0 + - - 1.075409 + - -1.037094 + - -0.0 + - - 1.227952 + - 0.882913 + - -0.0 + - - -1.161495 + - -0.685911 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index 28c911f53d..8120594fdf 100644 --- a/input/reference_sets/main/Hydroxyoxomethylium.yml +++ b/input/reference_sets/main/Hydroxyoxomethylium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c+1 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 139.91465946883733 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.094229 + - 0.096142 + - -0.0 + - - -0.115287 + - -0.011245 + - 0.0 + - - -1.236897 + - -0.008136 + - 0.0 + - - 1.694986 + - -0.688018 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypobromite.yml b/input/reference_sets/main/Hypobromite.yml index 54c68f7530..bdc8214c0a 100644 --- a/input/reference_sets/main/Hypobromite.yml +++ b/input/reference_sets/main/Hypobromite.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 O u0 p3 c-1 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.609076779383997 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.352503 + - - 0.0 + - 0.0 + - -1.480141 + isotopes: + - 79 + - 16 + symbols: + - Br + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypobromous acid.yml b/input/reference_sets/main/Hypobromous acid.yml index a0aafd745b..2b5e4bf3a3 100644 --- a/input/reference_sets/main/Hypobromous acid.yml +++ b/input/reference_sets/main/Hypobromous acid.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.932394792873426 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.441536 + - 0.11913 + - -0.0 + - - -0.38334 + - -0.004991 + - 0.0 + - - 1.733486 + - -0.802707 + - -0.0 + isotopes: + - 16 + - 79 + - 1 + symbols: + - O + - Br + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypochlorous acid.yml b/input/reference_sets/main/Hypochlorous acid.yml index f94f37d779..e0758e49fc 100644 --- a/input/reference_sets/main/Hypochlorous acid.yml +++ b/input/reference_sets/main/Hypochlorous acid.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.336058358607698 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.093123 + - 0.120727 + - -0.0 + - - -0.599259 + - -0.009974 + - 0.0 + - - 1.384947 + - -0.801526 + - -0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypoflorous acid.yml b/input/reference_sets/main/Hypoflorous acid.yml index 93c0cf1b54..721b18e8a8 100644 --- a/input/reference_sets/main/Hypoflorous acid.yml +++ b/input/reference_sets/main/Hypoflorous acid.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.771560967321523 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.685026 + - 0.11983 + - -0.0 + - - -0.709585 + - -0.016491 + - 0.0 + - - 0.93093 + - -0.818364 + - -0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -39,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.5556071113957 + value: -20.555607111395695 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index 84a8246a09..6a7ab6571b 100644 --- a/input/reference_sets/main/Hypofluorite.yml +++ b/input/reference_sets/main/Hypofluorite.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 O u0 p3 c-1 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.448037715764022 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.789806 + - - 0.0 + - 0.0 + - -0.701835 + isotopes: + - 16 + - 19 + symbols: + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -33,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.918765400772376 + value: -25.91876540077237 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index 4c6e02fb69..f3ecbc5932 100644 --- a/input/reference_sets/main/Imidogen.yml +++ b/input/reference_sets/main/Imidogen.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u2 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 81.02692617838082 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.134533 + - - 0.0 + - 0.0 + - -0.912223 + isotopes: + - 14 + - 1 + symbols: + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index fd8d288fee..c9daa37f70 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 73.85529096441958 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.633169 + - 0.127581 + - -0.0 + - - -0.590337 + - 0.103743 + - 0.0 + - - 1.413191 + - -0.660016 + - -0.0 + - - -1.107447 + - -0.785919 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index 5502674360..4f5c73b513 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.716475726360052 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.273246 + - -0.678337 + - -0.000256 + - - -1.0e-06 + - 0.124266 + - -5.0e-06 + - - -7.0e-06 + - 1.460817 + - -6.0e-05 + - - -1.273241 + - -0.678348 + - 0.000312 + - - 1.320068 + - -1.335626 + - -0.884538 + - - 1.320463 + - -1.335551 + - 0.884061 + - - 2.165019 + - -0.036425 + - -0.000482 + - - -0.932905 + - 2.031481 + - 0.000125 + - - 0.932886 + - 2.03149 + - -0.000292 + - - -2.165019 + - -0.036444 + - 0.000486 + - - -1.320452 + - -1.335635 + - -0.883951 + - - -1.320056 + - -1.335565 + - 0.884648 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -315,7 +389,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.4367417409709224 + value: 1.436741740970922 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index e78e149ed2..94955dabed 100644 --- a/input/reference_sets/main/Isocyanic acid.yml +++ b/input/reference_sets/main/Isocyanic acid.yml @@ -5,13 +5,47 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {2,D} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.34344576909658 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.147452 + - -0.098594 + - 0.0 + - - -0.056599 + - 0.02179 + - 0.0 + - - -1.220269 + - -0.000591 + - 0.0 + - - 1.850196 + - 0.624538 + - 0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.53997082603141 + value: -27.539970826031404 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isofulminic acid.yml b/input/reference_sets/main/Isofulminic acid.yml index fda1d1b36d..c1565d6557 100644 --- a/input/reference_sets/main/Isofulminic acid.yml +++ b/input/reference_sets/main/Isofulminic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {2,T} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.97451095418456 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 1.172715 + - - 0.0 + - -0.0 + - 0.010833 + - - 0.0 + - -0.0 + - -1.178768 + - - 0.0 + - -0.0 + - 2.245575 + isotopes: + - 12 + - 14 + - 16 + - 1 + symbols: + - C + - N + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -45,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.90774639563739 + value: 40.907746395637375 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isoprene.yml b/input/reference_sets/main/Isoprene.yml index 1ffe29bb85..f188a3c296 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.614736214844605 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.653865 + - -1.400529 + - -2.6e-05 + - - -0.520264 + - 0.098164 + - -1.5e-05 + - - -1.591353 + - 0.906465 + - -3.2e-05 + - - 0.833116 + - 0.68091 + - 1.6e-05 + - - 1.981682 + - -0.004594 + - 3.4e-05 + - - -1.708292 + - -1.707402 + - -4.8e-05 + - - -0.167506 + - -1.839166 + - -0.88606 + - - -0.167541 + - -1.839175 + - 0.886023 + - - -2.609342 + - 0.508504 + - -5.6e-05 + - - -1.481241 + - 1.994449 + - -2.4e-05 + - - 0.873502 + - 1.776025 + - 2.4e-05 + - - 2.009598 + - -1.09749 + - 2.8e-05 + - - 2.944463 + - 0.511244 + - 5.7e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -336,7 +415,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.7430430068911 + value: 28.743043006891096 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ketene.yml b/input/reference_sets/main/Ketene.yml index 7acde3e5ff..d6ef17367a 100644 --- a/input/reference_sets/main/Ketene.yml +++ b/input/reference_sets/main/Ketene.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.2865904213049266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 1.205334 + - - 0.0 + - 0.0 + - -0.110247 + - - 0.0 + - -0.0 + - -1.26997 + - - 0.949129 + - -0.0 + - 1.740465 + - - -0.949129 + - 0.0 + - 1.740465 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index e4c962232c..adecc050a8 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 75.0478793632924 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.199965 + - -0.591491 + - 0.0 + - - 1.223541 + - 0.02279 + - 0.0 + - - 1.3e-05 + - 0.831391 + - 0.0 + - - -1.223524 + - 0.022801 + - 0.0 + - - -2.199956 + - -0.591469 + - 0.0 + - - 1.0e-06 + - 1.484462 + - -0.886828 + - - 1.0e-06 + - 1.484462 + - 0.886828 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -63,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 61.66401888720406 + value: 61.664018887204044 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index 3fdb935dc0..84911a47ec 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.380728753730054 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.33921 + - -0.0 + - 0.980743 + - - 1.189227 + - -0.0 + - 0.310714 + - - 1.213741 + - -0.0 + - -1.07963 + - - -0.0 + - -0.0 + - -1.765106 + - - -1.213741 + - -0.0 + - -1.07963 + - - -1.189227 + - 0.0 + - 0.310714 + - - -2.33921 + - 0.0 + - 0.980743 + - - 0.0 + - 0.0 + - 1.030354 + - - 2.171341 + - -0.0 + - -1.600966 + - - -0.0 + - -0.0 + - -2.856801 + - - -2.171341 + - 0.0 + - -1.600966 + - - 0.0 + - 0.0 + - 2.120207 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index fa74a84d66..01b6f508c6 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.367087873167947 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.8e-05 + - -2.0e-06 + - -1.6e-05 + - - -0.216344 + - -0.899567 + - -0.591069 + - - -0.536471 + - -0.052791 + - 0.956441 + - - 1.079629 + - 0.06286 + - 0.188936 + - - -0.326945 + - 0.889488 + - -0.554354 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index 03fcaaf348..f3301c28e8 100644 --- a/input/reference_sets/main/Methanethiol.yml +++ b/input/reference_sets/main/Methanethiol.yml @@ -7,13 +7,57 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.3351284312245677 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.147599 + - -0.019578 + - -4.0e-05 + - - -0.665764 + - 0.089524 + - -0.000189 + - - 1.525511 + - -0.524048 + - 0.899354 + - - 1.525627 + - -0.524594 + - -0.89908 + - - 1.519903 + - 1.013601 + - -0.000329 + - - -0.911694 + - -1.235847 + - 0.000248 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.2923109191362085 + value: -6.292310919136207 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index 97edb0fdaa..ef831f185e 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.431938406849426 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -8.0e-06 + - -2.3e-05 + - -0.209611 + - - 0.341384 + - -0.945383 + - 0.317197 + - - -0.989342 + - 0.177024 + - 0.317289 + - - 0.648047 + - 0.768292 + - 0.317151 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -45,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.919055395515365 + value: 33.91905539551535 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methanimine.yml b/input/reference_sets/main/Methanimine.yml index dd021d61a7..68f8888f54 100644 --- a/input/reference_sets/main/Methanimine.yml +++ b/input/reference_sets/main/Methanimine.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.529149505962806 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.578789 + - -0.028544 + - -0.0 + - - -0.671983 + - 0.159079 + - 0.0 + - - 1.252834 + - 0.842383 + - -0.0 + - - 1.073444 + - -1.017447 + - -0.0 + - - -1.167586 + - -0.739031 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -168,7 +207,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.8481637317402 + value: 21.848163731740197 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methanol.yml b/input/reference_sets/main/Methanol.yml index 0907310303..ef1772e12c 100644 --- a/input/reference_sets/main/Methanol.yml +++ b/input/reference_sets/main/Methanol.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.28976122770383 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.646541 + - -0.01991 + - -1.5e-05 + - - -0.745378 + - 0.124314 + - -6.0e-05 + - - 1.028729 + - -0.547647 + - 0.895038 + - - 1.086672 + - 0.987526 + - -0.000184 + - - 1.028755 + - -0.547958 + - -0.894874 + - - -1.140422 + - -0.75096 + - 8.2e-05 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -189,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.43878388394241 + value: -45.4387838839424 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methoxide.yml b/input/reference_sets/main/Methoxide.yml index f535c30c06..3aa0931d8c 100644 --- a/input/reference_sets/main/Methoxide.yml +++ b/input/reference_sets/main/Methoxide.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.530679579804292 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.49293 + - -1.8e-05 + - 1.7e-05 + - - 0.798935 + - 9.7e-05 + - -8.4e-05 + - - -1.04836 + - -0.671916 + - -0.781973 + - - -1.048465 + - 1.013112 + - -0.190794 + - - -1.048261 + - -0.341387 + - 0.972919 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxy.yml b/input/reference_sets/main/Methoxy.yml index fc7de3bc1f..11728d4783 100644 --- a/input/reference_sets/main/Methoxy.yml +++ b/input/reference_sets/main/Methoxy.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.450771728733799 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.560692 + - 1.0e-06 + - -0.016127 + - - 0.790266 + - -1.2e-05 + - -0.003147 + - - -1.00829 + - -0.913151 + - -0.459022 + - - -0.869256 + - 0.000413 + - 1.055676 + - - -1.008247 + - 0.912844 + - -0.459704 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index 30b7232477..3665df5d0c 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.602224943419237 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.175725 + - -0.622135 + - 0.105385 + - - 1.260182 + - 0.069191 + - -0.029091 + - - 0.061883 + - 0.924233 + - -0.203491 + - - -1.066221 + - 0.42034 + - 0.423545 + - - -1.558076 + - -0.770866 + - -0.133626 + - - -0.089087 + - 1.065839 + - -1.292506 + - - 0.278472 + - 1.908977 + - 0.234832 + - - -1.821661 + - -0.639897 + - -1.200162 + - - -2.462222 + - -1.041982 + - 0.424921 + - - -0.827456 + - -1.596054 + - -0.050428 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -81,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.072613676710919 + value: -9.072613676710915 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl bromide.yml b/input/reference_sets/main/Methyl bromide.yml index a1ea931c02..4a1c44cb0b 100644 --- a/input/reference_sets/main/Methyl bromide.yml +++ b/input/reference_sets/main/Methyl bromide.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.739812702874454 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.508045 + - 9.0e-06 + - -1.1e-05 + - - 0.424476 + - 3.4e-05 + - 5.3e-05 + - - -1.855222 + - 0.510004 + - -0.904988 + - - -1.855227 + - 0.528727 + - 0.894147 + - - -1.855228 + - -1.038711 + - 0.010775 + isotopes: + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - Br + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl fluoride.yml b/input/reference_sets/main/Methyl fluoride.yml index 348a8edd35..530d701ffd 100644 --- a/input/reference_sets/main/Methyl fluoride.yml +++ b/input/reference_sets/main/Methyl fluoride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.54564715154755 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.616406 + - 2.0e-06 + - 3.7e-05 + - - -0.74952 + - 1.0e-06 + - -2.6e-05 + - - 0.991255 + - 0.897249 + - -0.517848 + - - 0.991175 + - -0.000125 + - 1.036054 + - - 0.991256 + - -0.897127 + - -0.518057 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl formate.yml b/input/reference_sets/main/Methyl formate.yml index 5c96f3bcf5..8f940e77ad 100644 --- a/input/reference_sets/main/Methyl formate.yml +++ b/input/reference_sets/main/Methyl formate.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -77.35279276635207 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.353406 + - -0.395205 + - -0.000157 + - - 0.466327 + - 0.71499 + - -0.000528 + - - -0.832682 + - 0.429951 + - 0.000155 + - - -1.301799 + - -0.671224 + - 0.001042 + - - 1.198518 + - -1.019113 + - -0.892291 + - - 2.366667 + - 0.02072 + - -0.00083 + - - 1.199227 + - -1.01795 + - 0.892912 + - - -1.415786 + - 1.372964 + - -0.000225 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -69,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -86.5473445915952 + value: -86.54734459159518 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl hydroperoxide.yml b/input/reference_sets/main/Methyl hydroperoxide.yml index 10f2242e30..1ee1ab7a9c 100644 --- a/input/reference_sets/main/Methyl hydroperoxide.yml +++ b/input/reference_sets/main/Methyl hydroperoxide.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.882357866081502 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.115717 + - -0.222242 + - -0.018705 + - - -0.029822 + - 0.581485 + - 0.015176 + - - -1.149092 + - -0.286004 + - 0.08245 + - - 1.960942 + - 0.480396 + - -0.030375 + - - 1.150114 + - -0.853844 + - -0.924187 + - - 1.18858 + - -0.864377 + - 0.875117 + - - -1.606158 + - -0.06175 + - -0.739138 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrate.yml b/input/reference_sets/main/Methyl nitrate.yml index 533e081087..6ec5581145 100644 --- a/input/reference_sets/main/Methyl nitrate.yml +++ b/input/reference_sets/main/Methyl nitrate.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {5,S} 8 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.152708074845776 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.459924 + - -1.238169 + - 0.00023 + - - -0.613471 + - -0.048106 + - 3.1e-05 + - - -1.620922 + - 0.585798 + - -6.4e-05 + - - 0.524078 + - 0.737978 + - -0.000117 + - - 1.742474 + - 0.009124 + - -9.0e-06 + - - 1.833019 + - -0.617329 + - 0.898108 + - - 1.832994 + - -0.617637 + - -0.897913 + - - 2.514527 + - 0.78666 + - -0.000153 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - O + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -69,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.188037460532513 + value: -29.188037460532506 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl nitrite.yml b/input/reference_sets/main/Methyl nitrite.yml index a8984a8c33..1578fa525b 100644 --- a/input/reference_sets/main/Methyl nitrite.yml +++ b/input/reference_sets/main/Methyl nitrite.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.681722230441378 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.621914 + - -0.132331 + - -8.5e-05 + - - 0.351882 + - 0.493361 + - -0.000438 + - - -0.670335 + - -0.430551 + - 0.000379 + - - -1.717636 + - 0.087387 + - 8.7e-05 + - - 2.174312 + - 0.17846 + - -0.897697 + - - 1.499858 + - -1.225616 + - 0.000774 + - - 2.174497 + - 0.17985 + - 0.89693 + isotopes: + - 12 + - 16 + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - N + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl propyl ether.yml b/input/reference_sets/main/Methyl propyl ether.yml index cdaeb7e50b..f36abd0f4a 100644 --- a/input/reference_sets/main/Methyl propyl ether.yml +++ b/input/reference_sets/main/Methyl propyl ether.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.11424965295121 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.972213 + - -0.730124 + - -0.131506 + - - 1.326513 + - 0.603743 + - 0.225508 + - - -0.107806 + - 0.721634 + - -0.257412 + - - -0.884391 + - -0.272839 + - 0.348122 + - - -2.212319 + - -0.28125 + - -0.069186 + - - 1.395444 + - -1.562344 + - 0.29606 + - - 2.009223 + - -0.872999 + - -1.2235 + - - 3.001871 + - -0.791328 + - 0.250554 + - - 1.336107 + - 0.74668 + - 1.318569 + - - 1.902696 + - 1.43849 + - -0.20662 + - - -0.511977 + - 1.72741 + - -0.017349 + - - -0.145627 + - 0.618384 + - -1.363898 + - - -2.73127 + - -1.091248 + - 0.461262 + - - -2.303691 + - -0.460017 + - -1.15934 + - - -2.726134 + - 0.673885 + - 0.160083 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -378,7 +467,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -53.557354202457724 + value: -53.55735420245772 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl.yml b/input/reference_sets/main/Methyl.yml index 0f09b6a01d..08db683345 100644 --- a/input/reference_sets/main/Methyl.yml +++ b/input/reference_sets/main/Methyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.84315426415712 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.0e-06 + - 9.0e-05 + - -0.0 + - - -0.958224 + - -0.520143 + - 0.0 + - - 0.028631 + - 1.090051 + - -0.0 + - - 0.929602 + - -0.569716 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen anion.yml b/input/reference_sets/main/Methylamidogen anion.yml index e4e87fd3f7..a8696e8c2f 100644 --- a/input/reference_sets/main/Methylamidogen anion.yml +++ b/input/reference_sets/main/Methylamidogen anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.91922858757904 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.568036 + - -0.012199 + - -1.5e-05 + - - -0.820695 + - 0.161758 + - -4.8e-05 + - - 1.092754 + - -0.554584 + - -0.886591 + - - 1.096995 + - 0.978162 + - -0.000138 + - - 1.092741 + - -0.554357 + - 0.886707 + - - -1.209003 + - -0.797998 + - 7.2e-05 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -189,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 37.96516236939064 + value: 37.96516236939063 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index e40022cb8e..459856a9c3 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.75703479518289 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.616754 + - -0.011164 + - 7.8e-05 + - - -0.803722 + - 0.157828 + - 0.000767 + - - 0.96358 + - -0.585289 + - -0.883516 + - - 1.133465 + - 0.96032 + - 0.001657 + - - 0.964064 + - -0.588415 + - 0.881443 + - - -1.210285 + - -0.788498 + - -0.0008 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -190,7 +234,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 38.91390165817024 + value: 38.913901658170225 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylamine.yml b/input/reference_sets/main/Methylamine.yml index a7a87a1e1a..cd06aa9e05 100644 --- a/input/reference_sets/main/Methylamine.yml +++ b/input/reference_sets/main/Methylamine.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.6621419482536943 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.695571 + - 4.0e-06 + - 0.017062 + - - 0.748106 + - 1.2e-05 + - -0.127256 + - - -1.119451 + - 0.882646 + - -0.486462 + - - -1.077771 + - -4.4e-05 + - 1.058698 + - - -1.119449 + - -0.882595 + - -0.486541 + - - 1.15243 + - 0.813445 + - 0.331219 + - - 1.152431 + - -0.813464 + - 0.331142 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -63,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.975310866197949 + value: -4.9753108661979475 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylcyclopentane.yml b/input/reference_sets/main/Methylcyclopentane.yml index b1a9495c38..8cca97185e 100644 --- a/input/reference_sets/main/Methylcyclopentane.yml +++ b/input/reference_sets/main/Methylcyclopentane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.970192171197025 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.224199 + - 1.2e-05 + - 0.046119 + - - -0.757027 + - 1.3e-05 + - -0.356574 + - - 0.056183 + - -1.191219 + - 0.163814 + - - 1.524671 + - -0.776347 + - -0.031149 + - - 1.524677 + - 0.776344 + - -0.031123 + - - 0.056192 + - 1.19122 + - 0.163854 + - - -2.746621 + - 0.889178 + - -0.339366 + - - -2.327919 + - -6.0e-06 + - 1.143928 + - - -2.746628 + - -0.889138 + - -0.339396 + - - -0.692682 + - 3.1e-05 + - -1.461249 + - - -0.164967 + - -1.327322 + - 1.237309 + - - -0.196237 + - -2.137727 + - -0.338381 + - - 2.176149 + - -1.195586 + - 0.749538 + - - 1.904441 + - -1.158294 + - -0.991193 + - - 1.90445 + - 1.15832 + - -0.991154 + - - 2.176159 + - 1.195551 + - 0.749578 + - - -0.164956 + - 1.327289 + - 1.237354 + - - -0.196221 + - 2.137747 + - -0.338308 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index e45ab38d18..5cac03d3a8 100644 --- a/input/reference_sets/main/Methylene fluoride.yml +++ b/input/reference_sets/main/Methylene fluoride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -103.62511014793543 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 0.490261 + - - -1.096528 + - -0.0 + - -0.289508 + - - 1.096528 + - 0.0 + - -0.289508 + - - 0.0 + - -0.913383 + - 1.108702 + - - -0.0 + - 0.913383 + - 1.108702 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index 8740878597..2831126e4b 100644 --- a/input/reference_sets/main/Methylene.yml +++ b/input/reference_sets/main/Methylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 91.65197857920072 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.11886 + - - -1.004061 + - 0.0 + - -0.309915 + - - 1.004061 + - -0.0 + - -0.309915 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyleneamidogen anion.yml b/input/reference_sets/main/Methyleneamidogen anion.yml index 1e650c3053..87fa97d362 100644 --- a/input/reference_sets/main/Methyleneamidogen anion.yml +++ b/input/reference_sets/main/Methyleneamidogen anion.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.06052560364334 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.465021 + - - 0.0 + - -0.0 + - -0.768587 + - - 0.933054 + - 0.0 + - 1.180063 + - - -0.933054 + - -0.0 + - 1.180063 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -147,7 +181,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 50.79486778569063 + value: 50.79486778569061 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index fdcec0fb09..f1d75d9708 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.18034733722815 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.49708 + - - 0.0 + - -0.0 + - -0.745517 + - - 0.943655 + - 0.0 + - 1.077236 + - - -0.943655 + - -0.0 + - 1.077236 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index 791a513407..5510bcfdfa 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -4,13 +4,37 @@ adjacency_list: | 1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 144.51339606336637 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.166035 + - - 0.0 + - 0.0 + - -0.966069 + isotopes: + - 12 + - 1 + symbols: + - C + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 141.03979876442912 + value: 141.03979876442907 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index bddcf16bf9..bb8c86eeb2 100644 --- a/input/reference_sets/main/Methylium.yml +++ b/input/reference_sets/main/Methylium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 255.44198098334238 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4e-05 + - 0.000111 + - 0.0 + - - 0.077259 + - 1.099443 + - -0.0 + - - -0.990647 + - -0.48269 + - 0.0 + - - 0.913451 + - -0.616443 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy anion.yml b/input/reference_sets/main/Methylperoxy anion.yml index 51e74e6b21..2f20f26cb5 100644 --- a/input/reference_sets/main/Methylperoxy anion.yml +++ b/input/reference_sets/main/Methylperoxy anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.565083115464441 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.023629 + - -0.203331 + - -2.0e-06 + - - -0.064771 + - 0.606975 + - -5.0e-06 + - - -1.209959 + - -0.27851 + - 8.0e-06 + - - 1.05412 + - -0.883614 + - -0.891037 + - - 1.953482 + - 0.416003 + - -1.2e-05 + - - 1.054128 + - -0.883597 + - 0.891046 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index 1233c09ca7..0d97ccada5 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.62956367923527 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.078027 + - -0.179399 + - -3.1e-05 + - - -0.159296 + - 0.533334 + - -0.000148 + - - -1.175836 + - -0.267546 + - 0.000186 + - - 1.142733 + - -0.804146 + - 0.901709 + - - 1.142578 + - -0.80471 + - -0.901391 + - - 1.866223 + - 0.582902 + - -0.000338 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -58,7 +102,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.0924765660027975 + value: 3.0924765660027966 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index 982e080095..b87eead202 100644 --- a/input/reference_sets/main/Methylthiirane.yml +++ b/input/reference_sets/main/Methylthiirane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.961081133098403 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.771531 + - -0.298674 + - 0.178407 + - - -0.506311 + - 0.161597 + - -0.500749 + - - 1.088543 + - -0.530845 + - 0.054146 + - - 0.38779 + - 1.142422 + - 0.154002 + - - -1.624683 + - -0.3772 + - 1.265371 + - - -2.588606 + - 0.414953 + - -0.016204 + - - -2.084563 + - -1.283704 + - -0.196283 + - - -0.576238 + - 0.239902 + - -1.591877 + - - 0.879094 + - 1.900726 + - -0.463401 + - - 0.120925 + - 1.482057 + - 1.160586 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -273,7 +337,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.629188199906675 + value: 13.629188199906674 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index cb4408de16..601c9e8fcd 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.477515064209854 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.085018 + - 0.61134 + - 0.0 + - - -2.0e-06 + - -3.0e-06 + - -0.0 + - - -1.071936 + - 0.633992 + - 0.0 + - - -0.01308 + - -1.245322 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric acid.yml b/input/reference_sets/main/Nitric acid.yml index 51f24202c9..1b6a73d8db 100644 --- a/input/reference_sets/main/Nitric acid.yml +++ b/input/reference_sets/main/Nitric acid.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 N u0 p0 c+1 {1,S} {2,S} {3,D} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.421976267949017 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.100155 + - 0.559841 + - -0.0 + - - -0.14089 + - -0.035119 + - 0.0 + - - -0.144172 + - -1.236852 + - 0.0 + - - -1.050396 + - 0.728596 + - 0.0 + - - 1.718343 + - -0.188849 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index b21d3f139d..abaced6f86 100644 --- a/input/reference_sets/main/Nitric oxide.yml +++ b/input/reference_sets/main/Nitric oxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u1 p1 c0 {2,D} 2 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.474690847118357 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.609723 + - - 0.0 + - 0.0 + - -0.533619 + isotopes: + - 14 + - 16 + symbols: + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index 201e768f0a..21124dc058 100644 --- a/input/reference_sets/main/Nitrilomethyl.yml +++ b/input/reference_sets/main/Nitrilomethyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 C u1 p0 c0 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 109.1776627793131 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.627711 + - - 0.0 + - 0.0 + - -0.538571 + isotopes: + - 12 + - 14 + symbols: + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -106,7 +130,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 114.8187420623477 + value: 114.81874206234767 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index f9d1743d72..35d206daba 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.247276925829961 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.457531 + - - -1.0611 + - -0.0 + - -0.200165 + - - 1.0611 + - -0.0 + - -0.200165 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -39,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -44.03510151518418 + value: -44.035101515184174 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index 6e3bc42d01..8c0036b475 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -15,13 +15,97 @@ adjacency_list: | 13 H u0 p0 c0 {9,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.23012163857436 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.281913 + - -1.074263 + - 2.6e-05 + - - 1.722661 + - -1.0e-06 + - 0.0 + - - 2.281914 + - 1.07426 + - -2.6e-05 + - - 0.246799 + - -1.0e-06 + - -0.0 + - - -0.423137 + - -1.219014 + - 2.6e-05 + - - -1.815295 + - -1.210805 + - 2.5e-05 + - - -2.509202 + - 1.0e-06 + - -0.0 + - - -1.815293 + - 1.210806 + - -2.5e-05 + - - -0.423136 + - 1.219013 + - -2.6e-05 + - - 0.151197 + - -2.144847 + - 4.5e-05 + - - -2.361084 + - -2.156046 + - 4.5e-05 + - - -3.601137 + - 1.0e-06 + - -0.0 + - - -2.361082 + - 2.156047 + - -4.5e-05 + - - 0.151199 + - 2.144846 + - -4.5e-05 + isotopes: + - 16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.36369591598344 + value: 16.36369591598343 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrogen dioxide.yml b/input/reference_sets/main/Nitrogen dioxide.yml index 6bc900f4c7..3b01f09074 100644 --- a/input/reference_sets/main/Nitrogen dioxide.yml +++ b/input/reference_sets/main/Nitrogen dioxide.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.67912663308675 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.317555 + - - -1.092537 + - 0.0 + - -0.138739 + - - 1.092537 + - -0.0 + - -0.138739 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index a0770666fd..fdde84abd2 100644 --- a/input/reference_sets/main/Nitromethane.yml +++ b/input/reference_sets/main/Nitromethane.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.838083368950768 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.312483 + - 0.000247 + - -0.003412 + - - 0.176691 + - -3.9e-05 + - -0.011687 + - - 0.727163 + - 1.076713 + - 0.005551 + - - 0.72673 + - -1.07706 + - 0.002216 + - - -1.658505 + - -0.909388 + - -0.502885 + - - -1.62373 + - -0.001329 + - 1.048768 + - - -1.65814 + - 0.911572 + - -0.500049 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -210,7 +259,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.862866125474426 + value: -17.86286612547442 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index 40695e0df8..0b52f7be7f 100644 --- a/input/reference_sets/main/Nitronium.yml +++ b/input/reference_sets/main/Nitronium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p0 c+1 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 224.8698307366813 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.113174 + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.113174 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index a84a7187dd..337eeb8a99 100644 --- a/input/reference_sets/main/Nitrooxidanyl.yml +++ b/input/reference_sets/main/Nitrooxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.738309744368664 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.639344 + - -1.029896 + - -0.0 + - - -0.045479 + - -8.0e-06 + - -0.0 + - - 0.639135 + - 1.030019 + - -0.0 + - - -1.241153 + - -0.000129 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index f2683ccff5..d05bf32397 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.027003601770435 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.059662 + - -0.059336 + - 0.0 + - - -0.798912 + - 0.523731 + - -0.0 + - - -1.543376 + - -0.329312 + - -0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -126,7 +155,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.551904332192807 + value: 14.551904332192803 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrosyl hydride.yml b/input/reference_sets/main/Nitrosyl hydride.yml index 712ef69d59..2c2454b114 100644 --- a/input/reference_sets/main/Nitrosyl hydride.yml +++ b/input/reference_sets/main/Nitrosyl hydride.yml @@ -4,13 +4,42 @@ adjacency_list: | 2 N u0 p1 c0 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.560719436857134 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.55325 + - 0.159178 + - -0.0 + - - -0.620964 + - -0.038545 + - 0.0 + - - 1.061286 + - -0.779456 + - -0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.86980132208628 + value: 25.86980132208627 class: ThermoData xyz_dict: coords: @@ -39,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.813786567809284 + value: 25.813786567809277 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrous acid.yml b/input/reference_sets/main/Nitrous acid.yml index 8ce5ba3e08..886a751867 100644 --- a/input/reference_sets/main/Nitrous acid.yml +++ b/input/reference_sets/main/Nitrous acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 N u0 p1 c0 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.225169792375217 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.151557 + - -0.514716 + - 0.0 + - - -1.04335 + - 0.256508 + - 0.0 + - - 1.063985 + - 0.065578 + - 0.0 + - - 0.907921 + - 1.033395 + - 0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous oxide.yml b/input/reference_sets/main/Nitrous oxide.yml index 09c840e1b1..5a827c254d 100644 --- a/input/reference_sets/main/Nitrous oxide.yml +++ b/input/reference_sets/main/Nitrous oxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p0 c+1 {1,D} {3,D} 3 N u0 p2 c-1 {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.205405760622924 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 1.193965 + - - 0.0 + - -0.0 + - 0.069793 + - - 0.0 + - -0.0 + - -1.105559 + isotopes: + - 14 + - 14 + - 16 + symbols: + - N + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index dcda859b71..97b4205ae7 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.788474770614087 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.52857 + - -0.036788 + - -0.0 + - - 0.732027 + - 0.008935 + - 0.0 + - - -1.044424 + - 0.069611 + - -0.876452 + - - -1.044424 + - 0.069611 + - 0.876452 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitryl chloride.yml b/input/reference_sets/main/Nitryl chloride.yml index b4e684dd26..c432db7912 100644 --- a/input/reference_sets/main/Nitryl chloride.yml +++ b/input/reference_sets/main/Nitryl chloride.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.769437238912879 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.266666 + - -3.0e-06 + - -0.0 + - - -0.596127 + - 1.0e-06 + - 0.0 + - - -1.073209 + - 1.079791 + - 0.0 + - - -1.073213 + - -1.079788 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index 0d8152c68e..a4bf875879 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 S u0 p2 c0 {6,S} {8,S} 8 S u0 p2 c0 {1,S} {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 99.40371242516176 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.22039 + - -0.82088 + - 0.508214 + - - 2.150637 + - 0.989665 + - -0.508214 + - - 0.82088 + - 2.22039 + - 0.508214 + - - -0.989665 + - 2.150637 + - -0.508214 + - - -2.22039 + - 0.82088 + - 0.508214 + - - -2.150637 + - -0.989665 + - -0.508214 + - - -0.82088 + - -2.22039 + - 0.508214 + - - 0.989665 + - -2.150637 + - -0.508214 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -69,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.205370028420123 + value: 23.205370028420116 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index 59cd928273..d25b21cb8a 100644 --- a/input/reference_sets/main/Orthodifluorobenzene.yml +++ b/input/reference_sets/main/Orthodifluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.418146014556214 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.345501 + - 0.0 + - 1.703125 + - - 0.698036 + - 0.0 + - 0.54306 + - - 1.397516 + - 0.0 + - -0.655171 + - - 0.696737 + - -0.0 + - -1.86189 + - - -0.696737 + - -0.0 + - -1.86189 + - - -1.397516 + - -0.0 + - -0.655171 + - - -0.698036 + - -0.0 + - 0.54306 + - - -1.345501 + - -0.0 + - 1.703125 + - - 2.48831 + - 0.0 + - -0.622719 + - - 1.247167 + - -0.0 + - -2.804166 + - - -1.247167 + - -0.0 + - -2.804166 + - - -2.48831 + - -0.0 + - -0.622719 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index 6e19930b40..3f216d99fb 100644 --- a/input/reference_sets/main/Oxetane.yml +++ b/input/reference_sets/main/Oxetane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.804615464622674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000482 + - -1.057627 + - -0.003157 + - - -1.027046 + - -0.070303 + - -0.001384 + - - -0.000555 + - 1.073555 + - 0.000674 + - - 1.027049 + - -0.069304 + - -0.00137 + - - -1.66995 + - -0.132699 + - -0.896791 + - - -1.669952 + - -0.135917 + - 0.893791 + - - -0.000869 + - 1.707759 + - 0.896898 + - - -0.000859 + - 1.710967 + - -0.893272 + - - 1.670006 + - -0.134292 + - 0.893814 + - - 1.670025 + - -0.131075 + - -0.896769 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index c518bdb738..b6d51a3540 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -8,13 +8,62 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.141983683907127 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.732386 + - -0.363514 + - -3.4e-05 + - - 4.0e-06 + - 0.83799 + - 2.0e-06 + - - -0.732434 + - -0.36348 + - 1.4e-05 + - - 1.275006 + - -0.593307 + - 0.925558 + - - 1.274945 + - -0.593289 + - -0.925667 + - - -1.275003 + - -0.593247 + - 0.925642 + - - -1.275064 + - -0.593229 + - -0.925583 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.432632021100074 + value: -12.432632021100071 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index 47b47e453a..98f22770e9 100644 --- a/input/reference_sets/main/Oxoethenyl.yml +++ b/input/reference_sets/main/Oxoethenyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {2,D} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.89828182311008 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.238461 + - -0.063065 + - 0.0 + - - -0.043425 + - 0.037114 + - 0.0 + - - -1.215144 + - -0.020625 + - 0.0 + - - 2.179369 + - 0.466487 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index b51d2e5ba2..bbc08ae53a 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p0 c+1 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 193.08375032025123 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.510542 + - - -0.0 + - 0.0 + - -0.592866 + - - -0.0 + - 0.0 + - 1.619904 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -39,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 197.5078294377802 + value: 197.50782943778015 class: ThermoData xyz_dict: coords: @@ -126,7 +155,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 204.3160996690968 + value: 204.31609966909673 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index 18850437f3..b149908e9a 100644 --- a/input/reference_sets/main/Oxonium.yml +++ b/input/reference_sets/main/Oxonium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 134.53723886284678 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.0e-06 + - -8.3e-05 + - -0.068611 + - - -0.035608 + - -0.942737 + - 0.199044 + - - 0.834116 + - 0.440376 + - 0.199229 + - - -0.79854 + - 0.502035 + - 0.199217 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index a889621e1e..1037b43caa 100644 --- a/input/reference_sets/main/Oxygen difluoride.yml +++ b/input/reference_sets/main/Oxygen difluoride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 F u0 p3 c0 {3,S} 3 O u0 p2 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.147051364518754 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086229 + - 0.0 + - 0.260858 + - - -0.0 + - -0.0 + - -0.587789 + - - -1.086229 + - -0.0 + - 0.260858 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index dd28c67192..75d628b869 100644 --- a/input/reference_sets/main/Ozone.yml +++ b/input/reference_sets/main/Ozone.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p1 c+1 {1,S} {3,D} 3 O u0 p2 c0 {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.42202149634482 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.05927 + - 0.0 + - 0.211266 + - - -0.0 + - 0.0 + - -0.422532 + - - -1.05927 + - -0.0 + - 0.211266 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index da2e70ec55..9f960927aa 100644 --- a/input/reference_sets/main/Peroxyhypochlorous acid.yml +++ b/input/reference_sets/main/Peroxyhypochlorous acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.661303243796393 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.495931 + - -0.301194 + - -0.119228 + - - 0.504649 + - 0.639953 + - 0.026909 + - - -1.060444 + - -0.127152 + - -0.004626 + - - 1.681531 + - -0.570176 + - 0.795257 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index 56c8a297e1..58a72049c2 100644 --- a/input/reference_sets/main/Peroxynitrous acid.yml +++ b/input/reference_sets/main/Peroxynitrous acid.yml @@ -6,13 +6,52 @@ adjacency_list: | 4 N u0 p1 c0 {1,S} {3,D} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.473252367501338 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.270648 + - -0.460908 + - -1.0e-06 + - - 0.525384 + - 0.719261 + - 0.0 + - - -0.811191 + - 0.540209 + - 0.0 + - - -1.152375 + - -0.591817 + - -1.0e-06 + - - 0.564011 + - -1.145092 + - -2.0e-06 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.5215539113331262 + value: -2.521553911333126 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index f384e6111f..6c52a3d669 100644 --- a/input/reference_sets/main/Phenide.yml +++ b/input/reference_sets/main/Phenide.yml @@ -12,13 +12,82 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 97.85782996704819 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.170923 + - -0.755839 + - -0.0 + - - 1.197371 + - 0.646937 + - -0.0 + - - 9.4e-05 + - 1.368254 + - -0.0 + - - -1.197283 + - 0.647103 + - 0.0 + - - -1.171029 + - -0.755676 + - 0.0 + - - -0.000109 + - -1.562163 + - -0.0 + - - 2.162695 + - -1.247726 + - -0.0 + - - 2.155536 + - 1.187246 + - -0.0 + - - 0.000171 + - 2.46468 + - -0.0 + - - -2.155372 + - 1.187546 + - 0.0 + - - -2.16287 + - -1.247425 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.96240374302029 + value: 55.962403743020275 class: ThermoData xyz_dict: coords: @@ -87,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.1072703816609 + value: 54.10727038166089 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index 1b0db82f88..0ebdaa5c90 100644 --- a/input/reference_sets/main/Phenol.yml +++ b/input/reference_sets/main/Phenol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.473261312469818 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.853461 + - 0.029343 + - -0.0 + - - 1.126346 + - 1.217483 + - 0.0 + - - -0.267968 + - 1.195697 + - 1.0e-06 + - - -0.947687 + - -0.026562 + - 2.0e-06 + - - -0.221591 + - -1.222723 + - 1.0e-06 + - - 1.168841 + - -1.18792 + - 0.0 + - - -2.296927 + - -0.109505 + - 3.0e-06 + - - 2.94466 + - 0.049782 + - -1.0e-06 + - - 1.645413 + - 2.178662 + - -0.0 + - - -0.832577 + - 2.133112 + - 2.0e-06 + - - -0.768287 + - -2.167232 + - 2.0e-06 + - - 1.726605 + - -2.127248 + - -0.0 + - - -2.674528 + - 0.774738 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenolate.yml b/input/reference_sets/main/Phenolate.yml index 1db4d5acba..a73ef6d525 100644 --- a/input/reference_sets/main/Phenolate.yml +++ b/input/reference_sets/main/Phenolate.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.1618977630216625 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.827759 + - 4.0e-06 + - 0.0 + - - 1.097782 + - 1.198929 + - 0.0 + - - -0.289004 + - 1.211261 + - 0.0 + - - -1.090541 + - -2.0e-06 + - -0.0 + - - -0.288999 + - -1.211263 + - -0.0 + - - 1.097787 + - -1.198925 + - -0.0 + - - -2.342636 + - -5.0e-06 + - -0.0 + - - 2.921611 + - 6.0e-06 + - 0.0 + - - 1.637866 + - 2.155241 + - 0.0 + - - -0.838992 + - 2.159259 + - 0.0 + - - -0.838983 + - -2.159263 + - -0.0 + - - 1.637875 + - -2.155234 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -315,7 +389,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.74655031596134 + value: -19.746550315961333 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index 80b2a818ed..9d5f13d50d 100644 --- a/input/reference_sets/main/Phenoxy.yml +++ b/input/reference_sets/main/Phenoxy.yml @@ -14,6 +14,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.761844000071605 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.780758 + - 4.0e-06 + - -0.0 + - - 1.083594 + - 1.224942 + - -0.0 + - - -0.292608 + - 1.239694 + - -0.0 + - - -1.055098 + - -3.0e-06 + - -0.0 + - - -0.292602 + - -1.239697 + - -0.0 + - - 1.083601 + - -1.224937 + - -0.0 + - - -2.297535 + - -7.0e-06 + - -0.0 + - - 2.8729 + - 7.0e-06 + - -0.0 + - - 1.643702 + - 2.162689 + - -0.0 + - - -0.863306 + - 2.170627 + - -0.0 + - - -0.863294 + - -2.170633 + - -0.0 + - - 1.643714 + - -2.162681 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index 22b24f79e4..4faf7e4f2b 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -13,6 +13,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 106.05236559225703 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.225993 + - -0.772195 + - -0.0 + - - 1.212915 + - 0.629638 + - -0.0 + - - 4.0e-06 + - 1.321313 + - 0.0 + - - -1.21291 + - 0.629645 + - 0.0 + - - -1.225997 + - -0.772187 + - 0.0 + - - -4.0e-06 + - -1.400141 + - 0.0 + - - 2.167744 + - -1.326582 + - -0.0 + - - 2.157347 + - 1.179765 + - -0.0 + - - 8.0e-06 + - 2.413311 + - 0.0 + - - -2.15734 + - 1.179778 + - 0.0 + - - -2.167752 + - -1.326568 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index bd0e3bbf90..d144b155f8 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.01876564311512 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.260358 + - 0.262962 + - 3.2e-05 + - - 1.356968 + - 1.327464 + - -3.0e-06 + - - -0.012837 + - 1.087083 + - -2.9e-05 + - - -0.51403 + - -0.224545 + - -2.0e-05 + - - 0.406514 + - -1.282288 + - 1.3e-05 + - - 1.779495 + - -1.044346 + - 3.9e-05 + - - -1.958086 + - -0.532922 + - -4.4e-05 + - - -2.972155 + - 0.3371 + - -3.3e-05 + - - 3.335514 + - 0.454646 + - 5.1e-05 + - - 1.725079 + - 2.355888 + - -1.2e-05 + - - -0.701696 + - 1.934314 + - -5.9e-05 + - - 0.036285 + - -2.311047 + - 1.9e-05 + - - 2.476356 + - -1.885384 + - 6.6e-05 + - - -2.196375 + - -1.602547 + - -7.0e-05 + - - -4.006839 + - -0.011958 + - -5.3e-05 + - - -2.820756 + - 1.41974 + - -2.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenylium.yml b/input/reference_sets/main/Phenylium.yml index 5d5008b432..bc94526859 100644 --- a/input/reference_sets/main/Phenylium.yml +++ b/input/reference_sets/main/Phenylium.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 295.3452731503684 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.274194 + - -0.820056 + - 0.0 + - - 1.214023 + - 0.607036 + - 0.0 + - - 0.000124 + - 1.29303 + - 0.0 + - - -1.213904 + - 0.607264 + - 0.0 + - - -1.274343 + - -0.819817 + - 0.0 + - - -0.000109 + - -1.189115 + - 0.0 + - - 2.195955 + - -1.403885 + - 0.0 + - - 2.177172 + - 1.126505 + - 0.0 + - - 0.000226 + - 2.383763 + - 0.0 + - - -2.176955 + - 1.126913 + - 0.0 + - - -2.196213 + - -1.403473 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index 080a835e94..6882371b00 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 C u0 p0 c0 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.47516606959822 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.497078 + - - -0.0 + - 0.0 + - 1.670113 + - - -1.449591 + - 0.0 + - -0.482464 + - - 1.449591 + - -0.0 + - -0.482464 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -45,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -53.43427644233528 + value: -53.43427644233527 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index 9a779f34b8..512d3c1f84 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.15288659610065836 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.373702 + - -0.060502 + - 0.298507 + - - 0.803646 + - 1.175655 + - -0.205832 + - - -0.656159 + - 1.288478 + - 0.226191 + - - -1.450158 + - 0.063858 + - -0.231869 + - - -0.766886 + - -1.225826 + - 0.226159 + - - 0.697187 + - -1.241748 + - -0.205861 + - - 2.368066 + - -0.104291 + - 0.098743 + - - 0.849523 + - 1.242478 + - -1.318274 + - - 1.383397 + - 2.023934 + - 0.19012 + - - -1.097917 + - 2.213105 + - -0.177819 + - - -0.691242 + - 1.359886 + - 1.326148 + - - -2.485196 + - 0.109437 + - 0.141731 + - - -1.513301 + - 0.066654 + - -1.335245 + - - -1.288212 + - -2.108031 + - -0.177876 + - - -0.808115 + - -1.293904 + - 1.326114 + - - 1.200125 + - -2.137716 + - 0.190067 + - - 0.73701 + - -1.312317 + - -1.318305 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index 2c7e5ab3b9..f1c6af30a2 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 147.10393408812035 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.119924 + - -3.0e-06 + - -4.0e-06 + - - -0.205811 + - 0.0 + - -2.0e-06 + - - -1.494982 + - 3.0e-06 + - 2.0e-06 + - - 1.692775 + - 0.935716 + - -6.0e-06 + - - 1.692771 + - -0.935724 + - -6.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propanamide.yml b/input/reference_sets/main/Propanamide.yml index 81717f7a7b..8765edc98b 100644 --- a/input/reference_sets/main/Propanamide.yml +++ b/input/reference_sets/main/Propanamide.yml @@ -13,13 +13,87 @@ adjacency_list: | 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.992304851548425 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.970543 + - -0.041172 + - 0.033602 + - - 0.674971 + - 0.749435 + - -0.038786 + - - -0.561894 + - -0.138037 + - 0.042201 + - - -1.748258 + - 0.532118 + - -0.019167 + - - -0.504439 + - -1.343935 + - 0.152421 + - - 2.030242 + - -0.768866 + - -0.787415 + - - 2.030065 + - -0.607976 + - 0.972944 + - - 2.840234 + - 0.62856 + - -0.027521 + - - 0.619239 + - 1.329484 + - -0.976136 + - - 0.619063 + - 1.489793 + - 0.777873 + - - -2.605164 + - -0.002355 + - 0.029595 + - - -1.799274 + - 1.535532 + - -0.110881 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -60.61338719877159 + value: -60.613387198771576 class: ThermoData xyz_dict: coords: @@ -93,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.66804559027919 + value: -61.66804559027918 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index 5e0757024a..a2243c56e3 100644 --- a/input/reference_sets/main/Propane.yml +++ b/input/reference_sets/main/Propane.yml @@ -12,13 +12,82 @@ adjacency_list: | 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.228525808452876 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.272937 + - -0.259501 + - -6.6e-05 + - - 0.0 + - 0.581033 + - -2.7e-05 + - - -1.272937 + - -0.259501 + - 8.3e-05 + - - 1.319468 + - -0.91029 + - -0.888038 + - - 1.319572 + - -0.910216 + - 0.887954 + - - 2.175264 + - 0.370367 + - -0.000145 + - - 5.1e-05 + - 1.246368 + - 0.879826 + - - -5.1e-05 + - 1.246295 + - -0.879935 + - - -2.175264 + - 0.370366 + - 0.00011 + - - -1.319572 + - -0.91029 + - -0.887884 + - - -1.319467 + - -0.910216 + - 0.888108 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.04981478102579 + value: -25.049814781025784 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propene.yml b/input/reference_sets/main/Propene.yml index a5abb87925..29db596e7f 100644 --- a/input/reference_sets/main/Propene.yml +++ b/input/reference_sets/main/Propene.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.313662130422419 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.233261 + - -0.16186 + - -7.0e-06 + - - -0.133741 + - 0.451025 + - -2.3e-05 + - - -1.282905 + - -0.223974 + - 1.9e-05 + - - 1.185681 + - -1.260698 + - 3.5e-05 + - - 1.808594 + - 0.158092 + - 0.883904 + - - 1.808586 + - 0.158025 + - -0.883947 + - - -0.169577 + - 1.547666 + - -7.4e-05 + - - -2.247169 + - 0.290316 + - 5.0e-06 + - - -1.302974 + - -1.318789 + - 7.0e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index 3eed5bb97b..47bd9dd891 100644 --- a/input/reference_sets/main/Propionaldehyde.yml +++ b/input/reference_sets/main/Propionaldehyde.yml @@ -11,13 +11,77 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.5451597035562 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.432984 + - -0.502443 + - -4.0e-06 + - - 0.541799 + - 0.728345 + - -0.000232 + - - -0.932971 + - 0.418517 + - 0.000314 + - - -1.399274 + - -0.688738 + - 0.000883 + - - 1.241189 + - -1.125516 + - 0.885095 + - - 1.240683 + - -1.12621 + - -0.884505 + - - 2.494793 + - -0.218803 + - -0.000419 + - - 0.733033 + - 1.375972 + - -0.875246 + - - 0.733535 + - 1.376659 + - 0.874164 + - - -1.601862 + - 1.318594 + - 0.000153 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.07357207427224 + value: -45.07357207427223 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propyl.yml b/input/reference_sets/main/Propyl.yml index b77c62d9dc..54a1c3175d 100644 --- a/input/reference_sets/main/Propyl.yml +++ b/input/reference_sets/main/Propyl.yml @@ -12,6 +12,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.163914095800912 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.226097 + - -0.239082 + - -0.028981 + - - -0.080921 + - 0.548275 + - 0.030457 + - - -1.30225 + - -0.300482 + - -0.029006 + - - 1.291647 + - -0.957726 + - 0.803136 + - - 2.099391 + - 0.426744 + - 0.03443 + - - 1.302263 + - -0.808939 + - -0.967729 + - - -0.094696 + - 1.155269 + - 0.960557 + - - -0.108017 + - 1.295674 + - -0.783651 + - - -2.283192 + - 0.144163 + - -0.213751 + - - -1.264962 + - -1.358 + - 0.248239 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -274,7 +338,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.032100592082625 + value: 25.032100592082617 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propylene oxide.yml b/input/reference_sets/main/Propylene oxide.yml index 3094160cbd..878991fd79 100644 --- a/input/reference_sets/main/Propylene oxide.yml +++ b/input/reference_sets/main/Propylene oxide.yml @@ -11,13 +11,77 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.25330058585891 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.505328 + - 0.098615 + - 0.147741 + - - -0.148129 + - -0.046893 + - -0.483391 + - - 1.045834 + - 0.606989 + - 0.06066 + - - 0.819912 + - -0.772601 + - 0.244614 + - - -1.411971 + - 0.332269 + - 1.217995 + - - -2.077671 + - -0.835947 + - 0.04943 + - - -2.077221 + - 0.901735 + - -0.341227 + - - -0.152848 + - -0.268559 + - -1.560528 + - - 0.954104 + - 1.229794 + - 0.960232 + - - 1.87828 + - 0.871778 + - -0.603403 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.261620153897276 + value: -22.26162015389727 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propyne.yml b/input/reference_sets/main/Propyne.yml index ec10e8c08b..9fcc648eaf 100644 --- a/input/reference_sets/main/Propyne.yml +++ b/input/reference_sets/main/Propyne.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.401423986015324 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.241062 + - -0.000109 + - 0.000119 + - - -0.218492 + - -2.7e-05 + - 3.5e-05 + - - -1.427002 + - -1.0e-05 + - -3.4e-05 + - - 1.632588 + - -0.100683 + - 1.023215 + - - 1.632732 + - 0.936144 + - -0.424322 + - - 1.632652 + - -0.835853 + - -0.598482 + - - -2.500714 + - 2.0e-05 + - -7.1e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propynylidene.yml b/input/reference_sets/main/Propynylidene.yml index 5d2652c3ff..8d2a94d9f9 100644 --- a/input/reference_sets/main/Propynylidene.yml +++ b/input/reference_sets/main/Propynylidene.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 143.02979654779176 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.276606 + - -0.027258 + - -0.038186 + - - 0.0 + - 1.0e-06 + - -0.038186 + - - -1.276606 + - 0.027259 + - -0.038186 + - - 2.350752 + - -0.050193 + - -0.038186 + - - -2.350752 + - 0.050194 + - -0.038185 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index 99a4e34f3a..072a601711 100644 --- a/input/reference_sets/main/Pyridine.yml +++ b/input/reference_sets/main/Pyridine.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.92320631917212 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.139718 + - 0.724047 + - -0.0 + - - 0.000245 + - 1.412813 + - -0.0 + - - -1.139476 + - 0.724458 + - -0.0 + - - -1.197167 + - -0.6697 + - -0.0 + - - -0.000259 + - -1.381888 + - -0.0 + - - 1.196909 + - -0.670132 + - -0.0 + - - 2.064432 + - 1.311876 + - -0.0 + - - -2.063983 + - 1.312613 + - -0.0 + - - -2.161388 + - -1.181397 + - -0.0 + - - -0.000451 + - -2.474362 + - -0.0 + - - 2.160948 + - -1.182172 + - -0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index 56ddd0e1eb..6e91bd8f03 100644 --- a/input/reference_sets/main/Pyrrolidine.yml +++ b/input/reference_sets/main/Pyrrolidine.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.259653066260304 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.001926 + - -1.16486 + - -0.339298 + - - -1.154544 + - -0.450493 + - 0.171643 + - - -0.776003 + - 1.021776 + - -0.056932 + - - 0.772777 + - 1.024279 + - -0.05692 + - - 1.156071 + - -0.446758 + - 0.171667 + - - 0.003514 + - -2.148757 + - -0.086456 + - - -2.073184 + - -0.744746 + - -0.358791 + - - -1.326417 + - -0.626813 + - 1.256796 + - - -1.161161 + - 1.369347 + - -1.02597 + - - -1.202314 + - 1.675261 + - 0.717396 + - - 1.196962 + - 1.679142 + - 0.717411 + - - 1.156825 + - 1.373087 + - -1.025954 + - - 1.328489 + - -0.622519 + - 1.256824 + - - 2.075668 + - -0.738041 + - -0.358746 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Ethyl thioacetate.yml b/input/reference_sets/main/S-Ethyl thioacetate.yml index 17af3f2845..db8a6c552c 100644 --- a/input/reference_sets/main/S-Ethyl thioacetate.yml +++ b/input/reference_sets/main/S-Ethyl thioacetate.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.158689110125486 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.260354 + - -0.63028 + - 0.610069 + - - -1.614551 + - 0.206797 + - -0.483206 + - - -0.091866 + - 1.050787 + - 0.04038 + - - 1.076465 + - -0.288716 + - -0.130154 + - - 2.469554 + - 0.072695 + - 0.327935 + - - 0.770516 + - -1.37463 + - -0.546882 + - - -3.19087 + - -1.08498 + - 0.23637 + - - -2.505718 + - -0.020307 + - 1.491743 + - - -1.588734 + - -1.442679 + - 0.921111 + - - -1.349039 + - -0.413814 + - -1.350942 + - - -2.28136 + - 1.010481 + - -0.828196 + - - 2.68287 + - 1.142694 + - 0.20225 + - - 3.196435 + - -0.531425 + - -0.230357 + - - 2.560259 + - -0.174958 + - 1.396896 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -357,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -48.672499517511746 + value: -48.67249951751174 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/S-Isopropyl thioacetate.yml b/input/reference_sets/main/S-Isopropyl thioacetate.yml index d35e1652e1..ec7b1d1a75 100644 --- a/input/reference_sets/main/S-Isopropyl thioacetate.yml +++ b/input/reference_sets/main/S-Isopropyl thioacetate.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.104772380022 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.595171 + - -1.309826 + - 0.729602 + - - 1.316193 + - -0.163673 + - -0.235313 + - - 2.519991 + - 0.751825 + - -0.434544 + - - -0.101256 + - 0.854998 + - 0.327913 + - - -1.465072 + - -0.163925 + - -0.204107 + - - -1.32118 + - -1.198549 + - -0.801224 + - - -2.812629 + - 0.388653 + - 0.198029 + - - 0.719612 + - -1.966683 + - 0.821942 + - - 2.435252 + - -1.917013 + - 0.355959 + - - 1.862327 + - -0.931643 + - 1.728486 + - - 0.994697 + - -0.578779 + - -1.20225 + - - 2.831962 + - 1.218701 + - 0.51312 + - - 3.370791 + - 0.164553 + - -0.812707 + - - 2.306068 + - 1.551265 + - -1.158383 + - - -3.080343 + - -0.027138 + - 1.18173 + - - -2.805733 + - 1.48407 + - 0.276217 + - - -3.564071 + - 0.060994 + - -0.532092 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index 253c4639bd..b94d4f6b87 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -176.45468021856502 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.669733 + - -0.208347 + - 0.472744 + - - -1.523578 + - -0.082077 + - -0.204697 + - - -1.221021 + - -0.806593 + - -1.115615 + - - -0.697407 + - 1.079357 + - 0.293672 + - - 0.696757 + - 1.077134 + - -0.302575 + - - 1.523229 + - -0.08003 + - 0.205144 + - - 1.220854 + - -0.797259 + - 1.12187 + - - 2.669421 + - -0.211456 + - -0.471251 + - - -3.140844 + - -0.963107 + - 0.091054 + - - -1.235347 + - 2.004611 + - 0.033081 + - - -0.664155 + - 1.030437 + - 1.391467 + - - 1.234457 + - 2.004598 + - -0.049458 + - - 0.663519 + - 1.019351 + - -1.39994 + - - 3.140728 + - -0.962992 + - -0.083488 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - O + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index 5abfa43d4f..61b8be4c0d 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 66.9837515080371 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.977398 + - -0.197635 + - 8.2e-05 + - - 1.880488 + - 0.163682 + - 8.4e-05 + - - 0.48372 + - 0.598734 + - 8.5e-05 + - - -0.483718 + - -0.598729 + - 8.5e-05 + - - -1.880486 + - -0.163677 + - 8.4e-05 + - - -2.977396 + - 0.19764 + - 8.2e-05 + - - 0.312678 + - 1.23029 + - -0.884639 + - - 0.312679 + - 1.23029 + - 0.884811 + - - -0.312677 + - -1.230285 + - 0.884811 + - - -0.312676 + - -1.230286 + - -0.884639 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur Hexafluoride.yml b/input/reference_sets/main/Sulfur Hexafluoride.yml index 08390591cf..7382fedacd 100644 --- a/input/reference_sets/main/Sulfur Hexafluoride.yml +++ b/input/reference_sets/main/Sulfur Hexafluoride.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 F u0 p3 c0 {1,S} 7 F u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -233.3787034056712 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.0 + - - -0.550985 + - -1.240533 + - 0.810281 + - - -1.452501 + - 0.623137 + - -0.033798 + - - 0.292805 + - 0.756173 + - 1.356955 + - - 1.452501 + - -0.623137 + - 0.033798 + - - -0.292805 + - -0.756173 + - -1.356955 + - - 0.550985 + - 1.240533 + - -0.810281 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index fbc6b86528..538f79f41e 100644 --- a/input/reference_sets/main/Sulfur dioxide.yml +++ b/input/reference_sets/main/Sulfur dioxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,D} 3 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.24219429295018 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.246176 + - 0.0 + - 0.367544 + - - 0.0 + - -0.0 + - -0.373285 + - - -1.246176 + - -0.0 + - 0.367544 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur monoxide.yml b/input/reference_sets/main/Sulfur monoxide.yml index 380084eed8..993054711e 100644 --- a/input/reference_sets/main/Sulfur monoxide.yml +++ b/input/reference_sets/main/Sulfur monoxide.yml @@ -4,13 +4,37 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.823080269369047 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.502688 + - - 0.0 + - 0.0 + - -0.995884 + isotopes: + - 32 + - 16 + symbols: + - S + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.3968911070012158 + value: 0.3968911070012157 class: ThermoData xyz_dict: coords: @@ -34,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.161380608146088 + value: 1.1613806081460876 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfur trioxide.yml b/input/reference_sets/main/Sulfur trioxide.yml index aec11c4c1f..3de640c1cc 100644 --- a/input/reference_sets/main/Sulfur trioxide.yml +++ b/input/reference_sets/main/Sulfur trioxide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,D} 4 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.145551618650344 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - -1.6e-05 + - - 0.0 + - 0.0 + - -1.437838 + - - -1.245116 + - -0.0 + - 0.718898 + - - 1.245116 + - 0.0 + - 0.718898 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index ca96ddc7de..f21aa79e02 100644 --- a/input/reference_sets/main/Sulfuric acid.yml +++ b/input/reference_sets/main/Sulfuric acid.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -103.86374205897724 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.048372 + - -0.665527 + - 0.844541 + - - -1.0e-06 + - 7.0e-06 + - -0.1715 + - - -0.644668 + - 1.094164 + - -0.838062 + - - 1.048383 + - 0.665454 + - 0.844586 + - - 0.644658 + - -1.094092 + - -0.838165 + - - -1.69496 + - 0.00443 + - 1.112144 + - - 1.694974 + - -0.004527 + - 1.112124 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -63,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -175.57986328542418 + value: -175.57986328542412 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfuryl chloride.yml b/input/reference_sets/main/Sulfuryl chloride.yml index 235890c55b..95d48deacc 100644 --- a/input/reference_sets/main/Sulfuryl chloride.yml +++ b/input/reference_sets/main/Sulfuryl chloride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 O u0 p2 c0 {3,D} 5 O u0 p2 c0 {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.513678995952052 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0e-06 + - -1.192631 + - -1.262587 + - - -1.0e-06 + - -0.51551 + - -1.0e-06 + - - -1.571295 + - 0.813597 + - 0.0 + - - 1.571297 + - 0.813593 + - 3.0e-06 + - - -2.0e-06 + - -1.192636 + - 1.262583 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -51,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -85.85509111620682 + value: -85.8550911162068 class: ThermoData xyz_dict: coords: @@ -90,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -50.30706761461502 + value: -50.30706761461501 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index fcd024ed7f..57da82ffa8 100644 --- a/input/reference_sets/main/Tetrachloromethane.yml +++ b/input/reference_sets/main/Tetrachloromethane.yml @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.816605163646265 + value: -23.81660516364626 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index 754bb9b297..e467e62828 100644 --- a/input/reference_sets/main/Tetrafluoroethylene.yml +++ b/input/reference_sets/main/Tetrafluoroethylene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 C u0 p0 c0 {1,S} {2,S} {6,D} 6 C u0 p0 c0 {3,S} {4,S} {5,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -148.05643999244677 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.663976 + - 3.0e-06 + - 0.0 + - - -0.663954 + - 1.4e-05 + - 0.0 + - - -1.381014 + - -1.095572 + - 0.0 + - - -1.380996 + - 1.095611 + - 0.0 + - - 1.381018 + - -1.095594 + - 0.0 + - - 1.381036 + - 1.095589 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index 97d39fe9a3..801e276c9f 100644 --- a/input/reference_sets/main/Tetrafluoromethane.yml +++ b/input/reference_sets/main/Tetrafluoromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -221.0806535401332 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5e-05 + - -1.0e-05 + - -0.0 + - - -0.162725 + - 0.272925 + - -1.277076 + - - -0.923299 + - 0.621313 + - 0.702388 + - - -0.105324 + - -1.298256 + - 0.18808 + - - 1.191341 + - 0.404026 + - 0.386619 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -51,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -225.32551036496545 + value: -225.3255103649654 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml index a52ae6fecc..7ea468dbc9 100644 --- a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.5003043080074987 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.266886 + - -0.125575 + - 0.220987 + - - -0.879952 + - -0.223393 + - -0.396114 + - - -0.032853 + - -1.380988 + - 0.13594 + - - 1.423905 + - -1.057913 + - -0.178611 + - - 1.659441 + - 0.376974 + - 0.293125 + - - 0.118916 + - 1.298694 + - -0.076614 + - - -2.843077 + - -1.040364 + - 0.008442 + - - -2.199622 + - 0.000837 + - 1.312256 + - - -2.830719 + - 0.726661 + - -0.185974 + - - -0.976748 + - -0.322408 + - -1.489746 + - - -0.170815 + - -1.46029 + - 1.228262 + - - -0.35586 + - -2.336621 + - -0.30677 + - - 2.122153 + - -1.757193 + - 0.306625 + - - 1.591914 + - -1.124641 + - -1.265915 + - - 2.504902 + - 0.856218 + - -0.219927 + - - 1.852467 + - 0.41119 + - 1.376189 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -117,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.66205269717571 + value: -16.662052697175707 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-2H-pyran.yml b/input/reference_sets/main/Tetrahydro-2H-pyran.yml index 1bb0e97590..25474c389d 100644 --- a/input/reference_sets/main/Tetrahydro-2H-pyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-pyran.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.71079634739498 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.172567 + - -0.769467 + - 0.200159 + - - 1.250921 + - 0.694975 + - -0.22155 + - - -0.003359 + - 1.443685 + - 0.23257 + - - -1.254166 + - 0.689152 + - -0.221493 + - - -1.168985 + - -0.774911 + - 0.200212 + - - 0.003212 + - -1.388146 + - -0.272495 + - - 2.019044 + - -1.345099 + - -0.201224 + - - 1.217158 + - -0.838439 + - 1.308635 + - - 2.161523 + - 1.155141 + - 0.194035 + - - 1.333684 + - 0.741548 + - -1.320494 + - - -0.005768 + - 2.475819 + - -0.150637 + - - -0.003503 + - 1.516448 + - 1.335295 + - - -2.166879 + - 1.145079 + - 0.194134 + - - -1.337195 + - 0.73534 + - -1.320433 + - - -2.012795 + - -1.354472 + - -0.201133 + - - -1.213205 + - -0.844089 + - 1.30869 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -211,7 +305,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.67263956896904 + value: -18.672639568969036 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml index fe91e4997c..12dcf10f70 100644 --- a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.112521559176278 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.712266 + - 2.7e-05 + - -0.161092 + - - 0.98004 + - 1.278443 + - 0.253502 + - - -0.42649 + - 1.371001 + - -0.331745 + - - -1.502303 + - -2.1e-05 + - 0.19216 + - - -0.42645 + - -1.371008 + - -0.331753 + - - 0.980077 + - -1.278413 + - 0.253493 + - - 2.725202 + - 4.1e-05 + - 0.271109 + - - 1.844299 + - 3.2e-05 + - -1.258489 + - - 0.913489 + - 1.327066 + - 1.353391 + - - 1.560546 + - 2.157791 + - -0.072077 + - - -0.385906 + - 1.395702 + - -1.434138 + - - -0.93352 + - 2.290053 + - -0.003213 + - - -0.933453 + - -2.290078 + - -0.003228 + - - -0.385865 + - -1.395702 + - -1.434147 + - - 0.913528 + - -1.327045 + - 1.353382 + - - 1.560609 + - -2.157741 + - -0.072091 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml index 0933cf839d..b5807b5ac9 100644 --- a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.8900117578373596 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.472889 + - 0.195901 + - 0.047438 + - - -1.014034 + - 0.007311 + - -0.351642 + - - -0.119018 + - 1.169601 + - 0.090664 + - - 1.610162 + - 0.570375 + - 0.023827 + - - 1.118324 + - -1.194544 + - -0.107434 + - - -0.367634 + - -1.251187 + - 0.23338 + - - -2.576418 + - 0.253295 + - 1.143185 + - - -2.88803 + - 1.121441 + - -0.379338 + - - -3.091522 + - -0.642973 + - -0.305648 + - - -0.952144 + - -0.064154 + - -1.452379 + - - -0.227588 + - 2.048658 + - -0.560832 + - - -0.363766 + - 1.475022 + - 1.121046 + - - 1.304732 + - -1.546855 + - -1.133282 + - - 1.732311 + - -1.795475 + - 0.577621 + - - -0.503281 + - -1.251582 + - 1.328776 + - - -0.833119 + - -2.170311 + - -0.156486 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -117,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.293511266857404 + value: -16.293511266857397 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index c2b7146a56..0bdf622c74 100644 --- a/input/reference_sets/main/Tetrahydrofuran.yml +++ b/input/reference_sets/main/Tetrahydrofuran.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.914467730834847 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.00326 + - -1.23585 + - -0.005121 + - - -1.156933 + - -0.430758 + - 0.129432 + - - -0.727151 + - 0.99175 + - -0.227817 + - - 0.731122 + - 0.987095 + - 0.229347 + - - 1.154188 + - -0.435501 + - -0.135474 + - - -1.531063 + - -0.479083 + - 1.170283 + - - -1.951197 + - -0.818308 + - -0.528452 + - - -1.341872 + - 1.761419 + - 0.259604 + - - -0.785395 + - 1.150002 + - -1.316681 + - - 1.349472 + - 1.756438 + - -0.25398 + - - 0.790101 + - 1.139271 + - 1.319037 + - - 1.946638 + - -0.830282 + - 0.520294 + - - 1.528049 + - -0.480058 + - -1.17659 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrothiophene.yml b/input/reference_sets/main/Tetrahydrothiophene.yml index 5871b6dc2f..f7c58c1874 100644 --- a/input/reference_sets/main/Tetrahydrothiophene.yml +++ b/input/reference_sets/main/Tetrahydrothiophene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.439690334188902 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.274975 + - -0.713055 + - 0.273608 + - - 1.275011 + - 0.713049 + - -0.273573 + - - -0.060056 + - 1.334129 + - 0.134236 + - - -1.314323 + - 1.6e-05 + - -0.000105 + - - -0.060063 + - -1.334115 + - -0.134328 + - - 1.353193 + - -0.687712 + - 1.372963 + - - 2.122441 + - -1.305283 + - -0.10462 + - - 2.122451 + - 1.305265 + - 0.104735 + - - 1.353333 + - 0.687705 + - -1.372922 + - - -0.027892 + - 1.698349 + - 1.17246 + - - -0.350717 + - 2.172487 + - -0.514009 + - - -0.350797 + - -2.172469 + - 0.51389 + - - -0.027806 + - -1.698336 + - -1.172549 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -178,7 +257,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.8446205668734 + value: 22.84462056687339 class: ThermoData xyz_dict: coords: @@ -336,7 +415,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.188039732149104 + value: -3.1880397321491034 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetramethylthiourea.yml b/input/reference_sets/main/Tetramethylthiourea.yml index 1fa21a624c..71cf2e2abc 100644 --- a/input/reference_sets/main/Tetramethylthiourea.yml +++ b/input/reference_sets/main/Tetramethylthiourea.yml @@ -21,6 +21,120 @@ adjacency_list: | 19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.371946420172762 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.412277 + - -0.211524 + - 0.36198 + - - 1.156974 + - 0.430814 + - 0.033267 + - - 1.291303 + - 1.659899 + - -0.73013 + - - 9.0e-06 + - -0.308583 + - -8.1e-05 + - - 2.0e-05 + - -1.9792 + - -0.000214 + - - -1.156965 + - 0.430805 + - -0.033311 + - - -2.41226 + - -0.211496 + - -0.362127 + - - -1.291309 + - 1.659766 + - 0.730282 + - - 3.123731 + - 0.557962 + - 0.697784 + - - 2.841148 + - -0.746191 + - -0.504215 + - - 2.263095 + - -0.943491 + - 1.164187 + - - 2.101186 + - 1.547383 + - -1.470448 + - - 1.531918 + - 2.525855 + - -0.090434 + - - 0.36623 + - 1.872856 + - -1.277655 + - - -2.841124 + - -0.746306 + - 0.503983 + - - -3.123723 + - 0.558035 + - -0.697808 + - - -2.263068 + - -0.943333 + - -1.16445 + - - -0.366239 + - 1.872647 + - 1.277842 + - - -2.101191 + - 1.547122 + - 1.470582 + - - -1.531935 + - 2.525821 + - 0.090724 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 32 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - S + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index 783ca53fcf..8b57a010fe 100644 --- a/input/reference_sets/main/Thietane.yml +++ b/input/reference_sets/main/Thietane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.63814055408659 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.100852 + - -0.008446 + - -0.0 + - - -0.333951 + - 0.123824 + - -1.146085 + - - -1.325553 + - -0.142027 + - 0.0 + - - -0.333951 + - 0.123824 + - 1.146085 + - - -0.413924 + - 1.134219 + - -1.574045 + - - -0.328074 + - -0.610365 + - -1.963526 + - - -1.648842 + - -1.192848 + - 0.0 + - - -2.22541 + - 0.491836 + - 0.0 + - - -0.413924 + - 1.134219 + - 1.574045 + - - -0.328074 + - -0.610365 + - 1.963526 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiirane.yml b/input/reference_sets/main/Thiirane.yml index 359e16ac70..c4ea2e4eef 100644 --- a/input/reference_sets/main/Thiirane.yml +++ b/input/reference_sets/main/Thiirane.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.92077552808864 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.795501 + - -0.739912 + - -4.5e-05 + - - 0.795715 + - 0.739731 + - -2.2e-05 + - - -0.860893 + - 0.000149 + - 0.00013 + - - 1.082967 + - -1.258274 + - 0.91975 + - - 1.082786 + - -1.258246 + - -0.919912 + - - 1.08315 + - 1.25801 + - -0.919874 + - - 1.08333 + - 1.257982 + - 0.919788 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thioacetamide.yml b/input/reference_sets/main/Thioacetamide.yml index e63725df06..0065515993 100644 --- a/input/reference_sets/main/Thioacetamide.yml +++ b/input/reference_sets/main/Thioacetamide.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.936503499482097 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.235143 + - -1.103093 + - -0.002261 + - - 0.277172 + - 0.062518 + - -0.003092 + - - -1.361113 + - -0.119497 + - -0.071988 + - - 0.86775 + - 1.271779 + - 0.023707 + - - 2.060497 + - -0.945632 + - 0.710362 + - - 1.671401 + - -1.217961 + - -1.007746 + - - 0.704648 + - -2.026202 + - 0.251867 + - - 0.286094 + - 2.099718 + - -0.00321 + - - 1.872274 + - 1.378311 + - 0.066157 + isotopes: + - 12 + - 12 + - 32 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - N + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -134,7 +193,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.475412271359865 + value: 13.475412271359861 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Thiophene.yml b/input/reference_sets/main/Thiophene.yml index 62758d1df3..fae5a49f18 100644 --- a/input/reference_sets/main/Thiophene.yml +++ b/input/reference_sets/main/Thiophene.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.921400173791774 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.195189 + - 1.0e-06 + - 0.0 + - - -0.000473 + - 1.235933 + - -0.0 + - - -1.265088 + - 0.713802 + - -0.0 + - - -1.265087 + - -0.713804 + - 0.0 + - - -0.000471 + - -1.235933 + - 0.0 + - - 0.291814 + - 2.284805 + - -0.0 + - - -2.166978 + - 1.326366 + - -0.0 + - - -2.166975 + - -1.32637 + - 0.0 + - - 0.291818 + - -2.284805 + - 0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiourea.yml b/input/reference_sets/main/Thiourea.yml index 0d59696d6c..1a437813d8 100644 --- a/input/reference_sets/main/Thiourea.yml +++ b/input/reference_sets/main/Thiourea.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.541996411760927 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.039726 + - -1.146821 + - 0.031312 + - - -0.312842 + - 1.0e-06 + - -3.0e-06 + - - -1.039744 + - 1.146811 + - -0.031324 + - - 1.35253 + - 1.4e-05 + - 4.0e-06 + - - -2.019279 + - -1.158586 + - -0.221232 + - - -0.520621 + - -2.009348 + - -0.055961 + - - -2.019299 + - 1.15856 + - 0.221213 + - - -0.520654 + - 2.009346 + - 0.055953 + isotopes: + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -123,7 +177,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.206984501286538 + value: 7.206984501286537 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Toluene.yml b/input/reference_sets/main/Toluene.yml index fc19843f71..070bf94ed3 100644 --- a/input/reference_sets/main/Toluene.yml +++ b/input/reference_sets/main/Toluene.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.2030651497667 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.903027 + - 0.006421 + - 0.010288 + - - 1.19734 + - 1.205822 + - -0.072728 + - - -0.196557 + - 1.199122 + - -0.086888 + - - -0.913388 + - -0.001365 + - -0.016966 + - - -0.191312 + - -1.198224 + - 0.06277 + - - 1.202487 + - -1.197108 + - 0.077291 + - - -2.420315 + - -0.00395 + - 0.001637 + - - 2.995156 + - 0.009311 + - 0.019 + - - 1.735634 + - 2.154771 + - -0.13016 + - - -0.740417 + - 2.145396 + - -0.155818 + - - -0.731103 + - -2.148055 + - 0.112209 + - - 1.744918 + - -2.143484 + - 0.138194 + - - -2.831246 + - 0.859231 + - -0.541417 + - - -2.826947 + - -0.919016 + - -0.452548 + - - -2.798934 + - 0.046629 + - 1.035606 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trichloromethyl.yml b/input/reference_sets/main/Trichloromethyl.yml index 3c5d58469c..5ca5c730d1 100644 --- a/input/reference_sets/main/Trichloromethyl.yml +++ b/input/reference_sets/main/Trichloromethyl.yml @@ -6,13 +6,47 @@ adjacency_list: | 3 Cl u0 p3 c0 {4,S} 4 C u1 p0 c0 {1,S} {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.702840100658925 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0e-05 + - 3.4e-05 + - -0.262528 + - - 0.084912 + - -1.690462 + - 0.035595 + - - -1.506513 + - 0.771855 + - 0.03573 + - - 1.421567 + - 0.918944 + - 0.035718 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.335783666621312 + value: 15.335783666621309 class: ThermoData xyz_dict: coords: @@ -148,7 +182,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.316084421670784 + value: 17.31608442167078 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index 23ef99e5a2..b05195ba09 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 F u0 p3 c0 {4,S} 4 C u1 p0 c0 {1,S} {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.32470022569156 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 7.0e-06 + - -7.0e-06 + - 0.322149 + - - 1.092538 + - -0.609915 + - -0.071113 + - - -0.018044 + - 1.25111 + - -0.071092 + - - -1.074487 + - -0.641196 + - -0.071091 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -46,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -113.38696831966361 + value: -113.3869683196636 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trimethylamine.yml b/input/reference_sets/main/Trimethylamine.yml index 7469d4d2b9..c5dabc30da 100644 --- a/input/reference_sets/main/Trimethylamine.yml +++ b/input/reference_sets/main/Trimethylamine.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.8687221837643921 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.736989 + - 1.171993 + - -0.06575 + - - 1.6e-05 + - 8.9e-05 + - 0.339704 + - - -1.383353 + - 0.052247 + - -0.06583 + - - 0.646553 + - -1.22415 + - -0.065416 + - - 0.257205 + - 2.079436 + - 0.332143 + - - 1.762585 + - 1.132864 + - 0.33247 + - - 0.807975 + - 1.284506 + - -1.172973 + - - -1.929297 + - -0.816952 + - 0.332164 + - - -1.516228 + - 0.057271 + - -1.17306 + - - -1.862362 + - 0.960035 + - 0.332211 + - - 0.708869 + - -1.342007 + - -1.172609 + - - 0.099747 + - -2.092757 + - 0.332694 + - - 1.672179 + - -1.262347 + - 0.332823 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trimethylthiirane.yml b/input/reference_sets/main/Trimethylthiirane.yml index 51e1902b75..09fb8e4bf6 100644 --- a/input/reference_sets/main/Trimethylthiirane.yml +++ b/input/reference_sets/main/Trimethylthiirane.yml @@ -17,13 +17,107 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.429582581645779 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.95608 + - -0.816484 + - -0.382592 + - - -0.736831 + - 0.024844 + - -0.668467 + - - 0.586942 + - -0.207853 + - -0.031703 + - - -0.253034 + - 1.339705 + - 0.507902 + - - 0.742542 + - -1.294257 + - 1.012536 + - - 1.817416 + - -0.013316 + - -0.895137 + - - -2.867286 + - -0.282266 + - -0.687603 + - - -2.050801 + - -1.056226 + - 0.684265 + - - -1.910281 + - -1.759134 + - -0.95233 + - - -0.679266 + - 0.361468 + - -1.711358 + - - 1.629792 + - -1.098869 + - 1.63266 + - - 0.882898 + - -2.271998 + - 0.521481 + - - -0.124963 + - -1.35804 + - 1.68033 + - - 1.667494 + - 0.790022 + - -1.629444 + - - 2.689638 + - 0.246959 + - -0.277084 + - - 2.050861 + - -0.946427 + - -1.435074 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.735987978295902 + value: -6.7359879782959 class: ThermoData xyz_dict: coords: @@ -117,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.949110859290379 + value: -6.949110859290378 class: ThermoData xyz_dict: coords: @@ -211,7 +305,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.4849024426091 + value: 29.484902442609094 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index 982c162364..7290a37bef 100644 --- a/input/reference_sets/main/Trioxidane.yml +++ b/input/reference_sets/main/Trioxidane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.123087909151463 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.121326 + - -0.237476 + - 0.116441 + - - 1.0e-06 + - 0.585174 + - 1.0e-05 + - - -1.121319 + - -0.237477 + - -0.116446 + - - 1.309298 + - -0.468786 + - -0.80647 + - - -1.309291 + - -0.468817 + - 0.806457 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index fc8e8a6900..1109fb9699 100644 --- a/input/reference_sets/main/Trioxidanyl.yml +++ b/input/reference_sets/main/Trioxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 O u1 p2 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.437068494916087 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.137021 + - -0.109642 + - -3.0e-06 + - - -0.158332 + - 0.533339 + - 2.0e-06 + - - -1.088322 + - -0.29304 + - -1.0e-06 + - - 0.864518 + - -1.045775 + - -7.0e-06 + isotopes: + - 16 + - 16 + - 16 + - 1 + symbols: + - O + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxide.yml b/input/reference_sets/main/Vinoxide.yml index b32eeedfac..386989f930 100644 --- a/input/reference_sets/main/Vinoxide.yml +++ b/input/reference_sets/main/Vinoxide.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 O u0 p2 c0 {4,D} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.656122792563252 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.17668 + - -0.170128 + - 0.0 + - - -0.111028 + - 0.341243 + - 0.0 + - - -1.227307 + - -0.226951 + - 0.0 + - - 2.041469 + - 0.504227 + - 0.0 + - - 1.352661 + - -1.254276 + - 0.0 + - - -0.101734 + - 1.489014 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxy.yml b/input/reference_sets/main/Vinoxy.yml index d3eea0f09a..9ed499e375 100644 --- a/input/reference_sets/main/Vinoxy.yml +++ b/input/reference_sets/main/Vinoxy.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.685656082354736 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.165514 + - -0.171233 + - 0.0 + - - -0.143917 + - 0.403733 + - 0.0 + - - -1.169838 + - -0.265955 + - 0.0 + - - 2.061037 + - 0.45452 + - 0.0 + - - 1.26586 + - -1.259711 + - 0.0 + - - -0.195994 + - 1.518298 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index 8e2775cc92..d519d5f6d8 100644 --- a/input/reference_sets/main/Vinyl anion.yml +++ b/input/reference_sets/main/Vinyl anion.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 81.45699460309845 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.564491 + - -0.027129 + - -0.0 + - - -0.771733 + - 0.212467 + - 0.0 + - - 1.308607 + - 0.802699 + - -0.0 + - - 1.081467 + - -1.022113 + - -0.0 + - - -1.267843 + - -0.809713 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl bromide.yml b/input/reference_sets/main/Vinyl bromide.yml index f83340bfce..4141a21f24 100644 --- a/input/reference_sets/main/Vinyl bromide.yml +++ b/input/reference_sets/main/Vinyl bromide.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.986074391581894 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.095236 + - -0.317256 + - 0.0 + - - 1.067248 + - 0.522391 + - 0.0 + - - -0.733034 + - -0.035672 + - 0.0 + - - 1.965925 + - -1.401767 + - 0.0 + - - 3.112878 + - 0.081157 + - 0.0 + - - 1.17651 + - 1.608767 + - 0.0 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl chloride.yml b/input/reference_sets/main/Vinyl chloride.yml index b054c2ba4f..82bb7c4be3 100644 --- a/input/reference_sets/main/Vinyl chloride.yml +++ b/input/reference_sets/main/Vinyl chloride.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.536245186590476 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.647099 + - -0.278864 + - 0.000108 + - - 0.572939 + - 0.501385 + - 8.2e-05 + - - -1.052407 + - -0.107646 + - -0.000239 + - - 1.571516 + - -1.368152 + - -7.4e-05 + - - 2.640275 + - 0.174891 + - 0.000317 + - - 0.620614 + - 1.592561 + - 0.000261 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index f9e6ea94d2..64303400e7 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.340265060173046 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1575 + - 0.208902 + - 0.204864 + - - -0.932034 + - 0.207497 + - -0.310297 + - - -0.036613 + - -0.778839 + - -0.03654 + - - 1.283375 + - -0.480472 + - 0.010123 + - - 1.833835 + - 0.727351 + - 0.143209 + - - -2.871152 + - 0.975304 + - -0.09744 + - - -2.470286 + - -0.557184 + - 0.916893 + - - -0.580002 + - 0.96341 + - -1.023346 + - - 1.881295 + - -1.39223 + - -0.060984 + - - 2.920475 + - 0.81266 + - 0.156636 + - - 1.246025 + - 1.639556 + - 0.260931 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl fluoride.yml b/input/reference_sets/main/Vinyl fluoride.yml index 3d04b30d61..ecd69525e0 100644 --- a/input/reference_sets/main/Vinyl fluoride.yml +++ b/input/reference_sets/main/Vinyl fluoride.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.8177534637384 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.174838 + - -0.201626 + - 0.0 + - - 0.008996 + - 0.427812 + - 0.0 + - - -1.15544 + - -0.215893 + - 0.0 + - - 1.228322 + - -1.291899 + - 0.0 + - - 2.097984 + - 0.377754 + - 0.0 + - - -0.11742 + - 1.514632 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index eb6bceef51..67812d751f 100644 --- a/input/reference_sets/main/Vinyl.yml +++ b/input/reference_sets/main/Vinyl.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 76.7143551553644 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.587252 + - -0.028426 + - 0.0 + - - -0.711089 + - 0.152677 + - 0.0 + - - 1.292112 + - 0.81221 + - 0.0 + - - 1.031073 + - -1.036227 + - 0.0 + - - -1.609888 + - -0.465541 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index 16f195a53d..871b3303bf 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 107.8430420867895 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.826531 + - -8.0e-06 + - 0.0 + - - -0.472997 + - 4.0e-06 + - -0.0 + - - -1.024627 + - 0.948451 + - -0.0 + - - -1.024646 + - -0.948433 + - -0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -46,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 98.18382136607944 + value: 98.18382136607943 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Water.yml b/input/reference_sets/main/Water.yml index f014db5596..5fe9224eeb 100644 --- a/input/reference_sets/main/Water.yml +++ b/input/reference_sets/main/Water.yml @@ -4,13 +4,42 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.250255749995745 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.123603 + - - -0.75493 + - 0.0 + - -0.471927 + - - 0.75493 + - -0.0 + - -0.471927 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -57.443769953114874 + value: -57.44376995311486 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/cis-12-Dichloroethene.yml b/input/reference_sets/main/cis-12-Dichloroethene.yml index fb4efb9471..01ccc67e08 100644 --- a/input/reference_sets/main/cis-12-Dichloroethene.yml +++ b/input/reference_sets/main/cis-12-Dichloroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.20243865402441 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.666001 + - -0.0 + - 0.958878 + - - -1.646759 + - 0.0 + - -0.455872 + - - 0.666001 + - -0.0 + - 0.958878 + - - 1.646759 + - 0.0 + - -0.455872 + - - -1.218451 + - -0.0 + - 1.900042 + - - 1.218451 + - -0.0 + - 1.900042 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -189,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.2815584843019 + value: 4.281558484301899 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index 1152439489..75b8c498ca 100644 --- a/input/reference_sets/main/cyclohexene.yml +++ b/input/reference_sets/main/cyclohexene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.814366859111766 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.666071 + - -1.303705 + - -0.053628 + - - -0.666184 + - -1.303654 + - 0.053564 + - - -1.493447 + - -0.046399 + - 0.106318 + - - -0.693872 + - 1.186294 + - -0.320178 + - - 0.69396 + - 1.186224 + - 0.320232 + - - 1.493436 + - -0.046514 + - -0.106322 + - - 1.199228 + - -2.258595 + - -0.107952 + - - -1.199417 + - -2.258503 + - 0.107844 + - - -2.386212 + - -0.163471 + - -0.530086 + - - -1.881159 + - 0.088373 + - 1.133294 + - - -1.242635 + - 2.104935 + - -0.061238 + - - -0.582364 + - 1.184354 + - -1.418557 + - - 0.582452 + - 1.18424 + - 1.41861 + - - 1.242796 + - 2.104832 + - 0.061335 + - - 1.881158 + - 0.088275 + - -1.133292 + - - 2.386191 + - -0.163688 + - 0.530076 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/gammaButyrolactone.yml b/input/reference_sets/main/gammaButyrolactone.yml index 5015ec89ff..c5db085dda 100644 --- a/input/reference_sets/main/gammaButyrolactone.yml +++ b/input/reference_sets/main/gammaButyrolactone.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -71.19119659289298 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.075449 + - -0.034452 + - 0.080152 + - - -0.885716 + - -0.00618 + - 0.000343 + - - -0.123676 + - -1.121582 + - 0.039391 + - - 1.255469 + - -0.818566 + - -0.132953 + - - 1.395465 + - 0.664402 + - 0.221907 + - - 0.024433 + - 1.202363 + - -0.169074 + - - 1.838064 + - -1.487337 + - 0.513899 + - - 1.535659 + - -1.017128 + - -1.181402 + - - 2.233576 + - 1.144055 + - -0.300396 + - - 1.558591 + - 0.781499 + - 1.303923 + - - -0.019038 + - 1.504979 + - -1.228404 + - - -0.344403 + - 2.043527 + - 0.430461 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butane.yml b/input/reference_sets/main/iso-Butane.yml index 32291fa1ae..de12d2ef1f 100644 --- a/input/reference_sets/main/iso-Butane.yml +++ b/input/reference_sets/main/iso-Butane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.113234702941348 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.94577 + - 1.107657 + - -0.097032 + - - -6.1e-05 + - -6.3e-05 + - 0.368157 + - - 1.432159 + - 0.265073 + - -0.096872 + - - -0.486507 + - -1.372969 + - -0.09693 + - - -1.971791 + - 0.939065 + - 0.265314 + - - -0.618314 + - 2.094566 + - 0.26521 + - - -0.98361 + - 1.15189 + - -1.198516 + - - -0.000122 + - -2.7e-05 + - 1.473181 + - - 2.123054 + - -0.511935 + - 0.265551 + - - 1.799118 + - 1.237954 + - 0.265451 + - - 1.489536 + - 0.275635 + - -1.198349 + - - -1.50491 + - -1.58281 + - 0.265364 + - - 0.172515 + - -2.177193 + - 0.265478 + - - -0.505911 + - -1.427937 + - -1.198408 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -357,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.78028870171564 + value: -29.780288701715637 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/iso-Butyl.yml b/input/reference_sets/main/iso-Butyl.yml index 3a9ca2af27..f07d2ddf20 100644 --- a/input/reference_sets/main/iso-Butyl.yml +++ b/input/reference_sets/main/iso-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.704349748940356 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.267098 + - 0.68021 + - 0.10254 + - - 4.0e-06 + - -0.058986 + - -0.340254 + - - 1.267158 + - 0.680106 + - 0.102566 + - - -5.9e-05 + - -1.481818 + - 0.11224 + - - -1.286569 + - 1.706467 + - -0.295199 + - - -2.173945 + - 0.16471 + - -0.249263 + - - -1.318986 + - 0.740921 + - 1.201469 + - - 1.5e-05 + - -0.060935 + - -1.452868 + - - 1.286721 + - 1.706362 + - -0.295172 + - - 1.319029 + - 0.740813 + - 1.201496 + - - 2.17397 + - 0.164533 + - -0.249219 + - - -0.936665 + - -2.039715 + - 0.198556 + - - 0.936501 + - -2.039788 + - 0.198588 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -100,7 +179,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.07767017254999 + value: 17.077670172549983 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/iso-Pentane.yml b/input/reference_sets/main/iso-Pentane.yml index 593f7c1225..9cbf369a8c 100644 --- a/input/reference_sets/main/iso-Pentane.yml +++ b/input/reference_sets/main/iso-Pentane.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.635461428076688 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.087303 + - 0.041007 + - 0.102477 + - - 0.753765 + - 0.679491 + - -0.272532 + - - -0.48468 + - 0.000959 + - 0.329642 + - - -1.747342 + - 0.798178 + - 0.000916 + - - -0.630512 + - -1.453716 + - -0.119995 + - - 2.203846 + - -0.020587 + - 1.19657 + - - 2.93115 + - 0.628206 + - -0.289441 + - - 2.184332 + - -0.978645 + - -0.299925 + - - 0.759623 + - 1.736022 + - 0.045866 + - - 0.647819 + - 0.697695 + - -1.372751 + - - -0.360645 + - 0.003407 + - 1.428899 + - - -1.66984 + - 1.838433 + - 0.35339 + - - -2.638483 + - 0.349834 + - 0.466694 + - - -1.918894 + - 0.826668 + - -1.088179 + - - -0.712928 + - -1.515753 + - -1.218362 + - - -1.535896 + - -1.910771 + - 0.308306 + - - 0.226579 + - -2.070811 + - 0.187536 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -222,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.909410701027008 + value: -11.909410701027005 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/iso-Propyl.yml b/input/reference_sets/main/iso-Propyl.yml index f9709d87b2..f9e2d3045b 100644 --- a/input/reference_sets/main/iso-Propyl.yml +++ b/input/reference_sets/main/iso-Propyl.yml @@ -12,6 +12,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.021691594745064 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.296416 + - -0.198957 + - -0.013054 + - - -0.0 + - 0.533223 + - -0.016503 + - - -1.296416 + - -0.198957 + - -0.013053 + - - 1.299803 + - -1.020441 + - -0.750908 + - - 2.146259 + - 0.463125 + - -0.235018 + - - 1.50299 + - -0.66986 + - 0.970422 + - - 0.0 + - 1.603787 + - 0.211185 + - - -1.502989 + - -0.66986 + - 0.970424 + - - -2.146259 + - 0.463125 + - -0.235015 + - - -1.299804 + - -1.020441 + - -0.750907 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -274,7 +338,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.131658041190658 + value: 21.13165804119065 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Butane.yml b/input/reference_sets/main/n-Butane.yml index 8d15bb2c85..973dd8f81c 100644 --- a/input/reference_sets/main/n-Butane.yml +++ b/input/reference_sets/main/n-Butane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.347475569063846 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.954314 + - -0.119883 + - -1.0e-05 + - - 0.566797 + - 0.511917 + - -2.0e-05 + - - -0.566798 + - -0.51192 + - 1.9e-05 + - - -1.954314 + - 0.119881 + - 4.0e-06 + - - 2.102037 + - -0.75513 + - -0.887942 + - - 2.746988 + - 0.643149 + - -2.4e-05 + - - 2.102038 + - -0.755097 + - 0.887947 + - - 0.459342 + - 1.169572 + - 0.880448 + - - 0.459331 + - 1.169518 + - -0.880528 + - - -0.459341 + - -1.169576 + - -0.880448 + - - -0.459332 + - -1.169518 + - 0.880528 + - - -2.102033 + - 0.755143 + - 0.887927 + - - -2.746988 + - -0.643151 + - 3.6e-05 + - - -2.102043 + - 0.75508 + - -0.887962 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -357,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.55206366742595 + value: -28.552063667425948 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Butyl.yml b/input/reference_sets/main/n-Butyl.yml index 87e1269175..0e9f46e6c9 100644 --- a/input/reference_sets/main/n-Butyl.yml +++ b/input/reference_sets/main/n-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.011000773926877 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.88421 + - -0.133936 + - 0.011457 + - - 0.508817 + - 0.520126 + - -0.046638 + - - -0.642014 + - -0.485361 + - 0.020303 + - - -1.994676 + - 0.132622 + - -0.01585 + - - 2.01515 + - -0.70445 + - 0.944854 + - - 2.027737 + - -0.83445 + - -0.826638 + - - 2.688979 + - 0.61444 + - -0.038098 + - - 0.404139 + - 1.239345 + - 0.784095 + - - 0.41517 + - 1.111368 + - -0.973188 + - - -0.542232 + - -1.219676 + - -0.801348 + - - -0.529685 + - -1.091925 + - 0.945459 + - - -2.88257 + - -0.474012 + - -0.208835 + - - -2.142431 + - 1.174346 + - 0.283109 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Heptane.yml b/input/reference_sets/main/n-Heptane.yml index 30dec1e98f..e918ab673d 100644 --- a/input/reference_sets/main/n-Heptane.yml +++ b/input/reference_sets/main/n-Heptane.yml @@ -24,6 +24,135 @@ adjacency_list: | 22 H u0 p0 c0 {7,S} 23 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.66741453249465 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.827728 + - -0.350789 + - 3.0e-05 + - - 2.556387 + - 0.490774 + - -9.3e-05 + - - 1.277662 + - -0.343369 + - 2.8e-05 + - - 0.0 + - 0.490848 + - -8.7e-05 + - - -1.277661 + - -0.343369 + - 2.7e-05 + - - -2.556386 + - 0.490773 + - -7.8e-05 + - - -3.827727 + - -0.350791 + - 3.2e-05 + - - 3.873719 + - -1.001267 + - 0.887984 + - - 3.873719 + - -1.001529 + - -0.887733 + - - 4.730281 + - 0.278441 + - -6.3e-05 + - - 2.553347 + - 1.157006 + - 0.880212 + - - 2.553348 + - 1.15675 + - -0.880593 + - - 1.277899 + - -1.010677 + - -0.880887 + - - 1.277903 + - -1.010429 + - 0.881131 + - - 0.0 + - 1.157652 + - -0.881189 + - - 0.0 + - 1.157892 + - 0.880833 + - - -1.277897 + - -1.010438 + - 0.881123 + - - -1.277903 + - -1.010669 + - -0.880894 + - - -2.553345 + - 1.156989 + - 0.88024 + - - -2.553348 + - 1.156764 + - -0.880565 + - - -3.873721 + - -1.00151 + - -0.887745 + - - -3.873714 + - -1.001289 + - 0.887972 + - - -4.73028 + - 0.278439 + - -4.3e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Hexane.yml b/input/reference_sets/main/n-Hexane.yml index aa736b795f..6ebe808780 100644 --- a/input/reference_sets/main/n-Hexane.yml +++ b/input/reference_sets/main/n-Hexane.yml @@ -21,6 +21,120 @@ adjacency_list: | 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.56326998494709 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.210368 + - -0.208247 + - -1.3e-05 + - - 1.885126 + - 0.545586 + - -1.9e-05 + - - 0.665552 + - -0.37292 + - -1.3e-05 + - - -0.665553 + - 0.37291 + - -1.6e-05 + - - -1.885128 + - -0.545596 + - -1.4e-05 + - - -3.21037 + - 0.208236 + - -1.4e-05 + - - 4.068398 + - 0.480469 + - -2.0e-05 + - - 3.300197 + - -0.854276 + - -0.887864 + - - 3.300198 + - -0.85426 + - 0.887849 + - - 1.837253 + - 1.209958 + - -0.880432 + - - 1.837252 + - 1.209971 + - 0.880384 + - - 0.710906 + - -1.038565 + - -0.881043 + - - 0.710907 + - -1.038556 + - 0.881024 + - - -0.710907 + - 1.038548 + - -0.881051 + - - -0.710908 + - 1.038552 + - 0.881016 + - - -1.837253 + - -1.209974 + - 0.880395 + - - -1.837254 + - -1.209976 + - -0.880422 + - - -3.300198 + - 0.854258 + - -0.88787 + - - -3.300199 + - 0.854257 + - 0.887842 + - - -4.0684 + - -0.48048 + - -1.5e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Octane.yml b/input/reference_sets/main/n-Octane.yml index 10b1634051..79b14bad43 100644 --- a/input/reference_sets/main/n-Octane.yml +++ b/input/reference_sets/main/n-Octane.yml @@ -27,6 +27,150 @@ adjacency_list: | 25 H u0 p0 c0 {8,S} 26 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.74604874929795 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.479311 + - -0.255989 + - -1.5e-05 + - - 3.17718 + - 0.537095 + - -2.4e-05 + - - 1.930759 + - -0.344582 + - -1.8e-05 + - - 0.622643 + - 0.440965 + - -2.1e-05 + - - -0.622644 + - -0.440977 + - -2.3e-05 + - - -1.930761 + - 0.34457 + - -2.0e-05 + - - -3.177181 + - -0.537107 + - -2.8e-05 + - - -4.479312 + - 0.255977 + - -2.1e-05 + - - 5.357552 + - 0.406749 + - -2.3e-05 + - - 4.54975 + - -0.904426 + - -0.887857 + - - 4.549751 + - -0.904406 + - 0.887841 + - - 3.149067 + - 1.202612 + - -0.88042 + - - 3.149065 + - 1.202627 + - 0.880361 + - - 1.95602 + - -1.011301 + - 0.880973 + - - 1.956019 + - -1.011311 + - -0.881001 + - - 0.597447 + - 1.107419 + - -0.880992 + - - 0.597443 + - 1.107422 + - 0.880947 + - - -0.597447 + - -1.10743 + - -0.880994 + - - -0.597446 + - -1.107435 + - 0.880946 + - - -1.956019 + - 1.011299 + - -0.881002 + - - -1.956022 + - 1.011288 + - 0.880971 + - - -3.149068 + - -1.202639 + - 0.880357 + - - -3.149067 + - -1.202624 + - -0.880425 + - - -4.549751 + - 0.904414 + - -0.887863 + - - -4.549753 + - 0.904394 + - 0.887835 + - - -5.357554 + - -0.406761 + - -2.9e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Pentane.yml b/input/reference_sets/main/n-Pentane.yml index c69c536c2b..43cec16875 100644 --- a/input/reference_sets/main/n-Pentane.yml +++ b/input/reference_sets/main/n-Pentane.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.463891130547843 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.550267 + - -0.322624 + - 1.7e-05 + - - 1.278794 + - 0.518786 + - -3.0e-05 + - - 0.0 + - -0.315158 + - 1.1e-05 + - - -1.278794 + - 0.518785 + - -3.7e-05 + - - -2.550267 + - -0.322624 + - 5.0e-06 + - - 3.452685 + - 0.306819 + - -1.2e-05 + - - 2.596483 + - -0.97323 + - -0.887842 + - - 2.596477 + - -0.973139 + - 0.887944 + - - 1.275891 + - 1.184819 + - -0.880526 + - - 1.275886 + - 1.184911 + - 0.880396 + - - -2.0e-06 + - -0.982527 + - 0.881146 + - - 3.0e-06 + - -0.982619 + - -0.881055 + - - -1.275891 + - 1.184912 + - 0.880389 + - - -1.275887 + - 1.184818 + - -0.880534 + - - -2.596478 + - -0.973232 + - -0.887853 + - - -2.596482 + - -0.973137 + - 0.887933 + - - -3.452685 + - 0.306818 + - -3.0e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: @@ -420,7 +519,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.3703028325711 + value: -32.37030283257109 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Propyl benzene.yml b/input/reference_sets/main/n-Propyl benzene.yml index 7cfa0cc4d9..3e23b18d36 100644 --- a/input/reference_sets/main/n-Propyl benzene.yml +++ b/input/reference_sets/main/n-Propyl benzene.yml @@ -22,6 +22,125 @@ adjacency_list: | 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.385946437374024 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.724132 + - 0.000194 + - -0.244284 + - - -2.232535 + - -0.000318 + - -0.556921 + - - -1.354814 + - 0.000923 + - 0.700548 + - - 0.120302 + - 0.00041 + - 0.383117 + - - 0.816162 + - -1.201253 + - 0.207067 + - - 2.167354 + - -1.204834 + - -0.135293 + - - 2.848254 + - -0.000651 + - -0.309403 + - - 2.167656 + - 1.204061 + - -0.137794 + - - 0.816463 + - 1.201531 + - 0.204572 + - - -4.327588 + - -0.000723 + - -1.16405 + - - -4.008413 + - -0.887186 + - 0.343368 + - - -4.008204 + - 0.888901 + - 0.341461 + - - -1.975581 + - 0.878825 + - -1.171642 + - - -1.97579 + - -0.880835 + - -1.169759 + - - -1.601706 + - 0.88449 + - 1.312736 + - - -1.601914 + - -0.881275 + - 1.314624 + - - 0.289622 + - -2.150132 + - 0.344674 + - - 2.692565 + - -2.154094 + - -0.264033 + - - 3.907621 + - -0.00106 + - -0.575192 + - - 2.693106 + - 2.15292 + - -0.268505 + - - 0.290161 + - 2.150826 + - 0.340209 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/neo-Pentane.yml b/input/reference_sets/main/neo-Pentane.yml index 5bd9257de7..0195cee50f 100644 --- a/input/reference_sets/main/neo-Pentane.yml +++ b/input/reference_sets/main/neo-Pentane.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.151935101907384 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.248284 + - 1.393005 + - -0.593743 + - - -2.0e-06 + - 1.0e-05 + - -3.6e-05 + - - -0.742492 + - -0.867825 + - -1.024785 + - - 1.343541 + - -0.654953 + - 0.347053 + - - -0.849326 + - 0.129851 + - 1.271319 + - - -0.700775 + - 1.88877 + - -0.853438 + - - 0.781091 + - 2.040096 + - 0.121325 + - - 0.85721 + - 1.33128 + - -1.509893 + - - -0.935153 + - -1.876454 + - -0.625433 + - - -1.713246 + - -0.421521 + - -1.293821 + - - -0.15534 + - -0.979048 + - -1.950425 + - - 1.196575 + - -1.658934 + - 0.776425 + - - 1.976362 + - -0.761497 + - -0.548557 + - - 1.90045 + - -0.052758 + - 1.082677 + - - -1.822442 + - 0.59795 + - 1.052545 + - - -1.044295 + - -0.856914 + - 1.721005 + - - -0.340461 + - 0.749313 + - 2.027135 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index f515636c36..16d9ef19da 100644 --- a/input/reference_sets/main/o-Benzyne.yml +++ b/input/reference_sets/main/o-Benzyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 139.23270956729186 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.703954 + - -1.052614 + - 0.0 + - - -1.461225 + - 0.135657 + - 0.0 + - - -0.624418 + - 1.239409 + - 0.0 + - - 0.624407 + - 1.239408 + - -0.0 + - - 1.461223 + - 0.135664 + - -0.0 + - - 0.703958 + - -1.052611 + - -0.0 + - - -1.230618 + - -2.010659 + - 0.0 + - - -2.552174 + - 0.134237 + - 0.0 + - - 2.552172 + - 0.134254 + - -0.0 + - - 1.23063 + - -2.010652 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/sec-Butyl.yml b/input/reference_sets/main/sec-Butyl.yml index a08da1bb75..633f12ecec 100644 --- a/input/reference_sets/main/sec-Butyl.yml +++ b/input/reference_sets/main/sec-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.239238656353113 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.93536 + - -0.166268 + - -0.059931 + - - 0.569772 + - 0.506109 + - 0.049236 + - - -0.578838 + - -0.445742 + - 0.043645 + - - -1.982483 + - 0.040009 + - -0.051168 + - - 2.01856 + - -0.740866 + - -0.995162 + - - 2.098285 + - -0.865386 + - 0.775314 + - - 2.750688 + - 0.571864 + - -0.042158 + - - 0.44329 + - 1.238497 + - -0.771162 + - - 0.539886 + - 1.121657 + - 0.974509 + - - -0.395853 + - -1.484918 + - 0.339229 + - - -2.688617 + - -0.775137 + - -0.267075 + - - -2.319373 + - 0.51709 + - 0.892279 + - - -2.093541 + - 0.807158 + - -0.83738 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/t-Butyl.yml b/input/reference_sets/main/t-Butyl.yml index c9261f6802..4e7176a780 100644 --- a/input/reference_sets/main/t-Butyl.yml +++ b/input/reference_sets/main/t-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.125545397754294 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.699849 + - 1.309897 + - -0.015929 + - - 0.000258 + - -0.000159 + - 0.143097 + - - 1.484384 + - -0.048976 + - -0.020253 + - - -0.784703 + - -1.261016 + - -0.017417 + - - -1.703209 + - 1.295497 + - 0.439312 + - - -0.128712 + - 2.136636 + - 0.436264 + - - -0.84255 + - 1.573108 + - -1.085573 + - - 1.780652 + - -0.057679 + - -1.090734 + - - 1.974931 + - 0.827421 + - 0.433045 + - - 1.916071 + - -0.956678 + - 0.431306 + - - -1.784528 + - -1.18143 + - 0.438911 + - - -0.94546 + - -1.512427 + - -1.087337 + - - -0.268788 + - -2.12431 + - 0.432818 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/trans-2-Butene.yml b/input/reference_sets/main/trans-2-Butene.yml index 26a0390f24..8a8f82e4bc 100644 --- a/input/reference_sets/main/trans-2-Butene.yml +++ b/input/reference_sets/main/trans-2-Butene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.731390099234236 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.960087 + - -0.079009 + - 4.1e-05 + - - 0.538494 + - 0.394459 + - 7.5e-05 + - - -0.538495 + - -0.394466 + - -2.2e-05 + - - -1.960088 + - 0.079002 + - 1.2e-05 + - - 2.02106 + - -1.177392 + - -7.7e-05 + - - 2.503273 + - 0.293075 + - 0.884166 + - - 2.503294 + - 0.293266 + - -0.88399 + - - 0.389122 + - 1.482585 + - 0.000189 + - - -0.389123 + - -1.482593 + - -0.000136 + - - -2.503274 + - -0.293083 + - -0.884112 + - - -2.503295 + - -0.293273 + - 0.884044 + - - -2.021061 + - 1.177384 + - 0.00013 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) : class: CalculatedDataEntry thermo_data: