From f0a60d2347709337956aaac74a5e2597d6e927fd Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Wed, 29 Sep 2021 18:25:10 -0400 Subject: [PATCH] changes to reference set calculated data as a result of the changes in the AECs the H298 values (after AECs) for the calculated data has changed for the corresponding levels of theory --- input/reference_sets/main/(E)-Diazene.yml | 8 +- .../main/(Methylamino)methyl.yml | 8 +- .../main/(Methylthio)cyclopentane.yml | 8 +- .../main/(Methylthio)ethane.yml | 8 +- .../reference_sets/main/(R)-(-)-2-Butanol.yml | 8 +- input/reference_sets/main/(Z)-2-Pentene.yml | 8 +- .../main/1-(Methylthio)butane.yml | 8 +- input/reference_sets/main/1-Butanethiol.yml | 8 +- input/reference_sets/main/1-Butene.yml | 8 +- input/reference_sets/main/1-Butyne.yml | 8 +- input/reference_sets/main/1-Hydroxyethyl.yml | 8 +- .../main/1-Methyl-1H-Pyrrole.yml | 8 +- .../main/1-Methylcyclopentene.yml | 8 +- input/reference_sets/main/1-Methylethenyl.yml | 8 +- input/reference_sets/main/1-Pentanethiol.yml | 8 +- input/reference_sets/main/1-Pentanol.yml | 8 +- input/reference_sets/main/1-Propanethiol.yml | 8 +- input/reference_sets/main/1-Propanol.yml | 8 +- input/reference_sets/main/1-Propenyl.yml | 8 +- .../reference_sets/main/1-Propynyl anion.yml | 8 +- input/reference_sets/main/1-Propynyl.yml | 4 +- .../reference_sets/main/11-Dichloroethane.yml | 8 +- .../reference_sets/main/11-Dichloroethene.yml | 8 +- .../reference_sets/main/11-Difluoroethane.yml | 8 +- .../reference_sets/main/11-Difluoroethene.yml | 8 +- .../main/11-Dimethoxyethane.yml | 8 +- .../main/111-Trichloroethane.yml | 8 +- input/reference_sets/main/12-Butadiene.yml | 8 +- .../reference_sets/main/12-Butanediamine.yml | 8 +- .../reference_sets/main/12-Diaminopropane.yml | 8 +- .../reference_sets/main/12-Dichloroethane.yml | 8 +- .../main/12-Difluoroacetylene.yml | 8 +- .../reference_sets/main/12-Difluoroethane.yml | 8 +- .../main/12-Dimethoxyethane.yml | 8 +- .../reference_sets/main/12-Ethanedithiol.yml | 8 +- .../main/12-Propadienyl anion.yml | 8 +- .../main/13-Benzodithiole-2-thione.yml | 8 +- input/reference_sets/main/13-Butadiene.yml | 8 +- input/reference_sets/main/13-Butadiyne.yml | 8 +- .../main/13-Dithiane-2-thione.yml | 8 +- .../reference_sets/main/13-Propanedithiol.yml | 8 +- input/reference_sets/main/135-Triazine.yml | 8 +- input/reference_sets/main/135-Trioxane.yml | 8 +- .../reference_sets/main/14-Butanedithiol.yml | 8 +- .../main/14-Difluorobenzene.yml | 8 +- input/reference_sets/main/14-Dioxane.yml | 8 +- input/reference_sets/main/15-Hexadiene.yml | 8 +- input/reference_sets/main/1H-124-Triazole.yml | 8 +- input/reference_sets/main/1H-Imidazole.yml | 8 +- input/reference_sets/main/1H-Pyrazole.yml | 8 +- .../main/2-(Methylthio)propane.yml | 8 +- input/reference_sets/main/2-Bromoethanol.yml | 4 +- input/reference_sets/main/2-Butanethiol.yml | 8 +- input/reference_sets/main/2-Butyne.yml | 8 +- .../reference_sets/main/2-Butynedinitrile.yml | 8 +- input/reference_sets/main/2-Chlorobutane.yml | 8 +- input/reference_sets/main/2-Chloroethanol.yml | 8 +- input/reference_sets/main/2-Hydroxyethyl.yml | 8 +- .../reference_sets/main/2-Methoxypropane.yml | 8 +- .../main/2-Methyl-1-butanethiol.yml | 8 +- .../main/2-Methyl-1-propanamine.yml | 8 +- .../main/2-Methyl-1-propanethiol.yml | 8 +- .../main/2-Methyl-1-propanol.yml | 8 +- .../main/2-Methyl-12-propanediamine.yml | 8 +- .../main/2-Methyl-2-(methylthio)propane.yml | 8 +- .../main/2-Methyl-2-butanethiol.yml | 8 +- .../main/2-Methyl-2-propanamine.yml | 8 +- .../main/2-Methyl-2-propanethiol.yml | 8 +- .../main/2-Methyl-2H-tetrazole.yml | 8 +- .../main/2-Methylpropanamide.yml | 8 +- .../reference_sets/main/2-Methylthiophene.yml | 8 +- input/reference_sets/main/2-Propanethiol.yml | 8 +- input/reference_sets/main/2-Propanol.yml | 8 +- input/reference_sets/main/2-Propynylidyne.yml | 6 +- .../main/22-Dimethyl-1-propanethiol.yml | 8 +- input/reference_sets/main/23-Butanedione.yml | 6 +- .../main/23-Dihydrothiophene.yml | 8 +- .../reference_sets/main/23-Dimethylbutane.yml | 8 +- .../main/25-Dihydrothiophene.yml | 8 +- .../main/3-Ethylsulphinyl-1-propene.yml | 8 +- .../main/3-Methyl-1-butanethiol.yml | 8 +- .../main/3-Methyl-2-butanethiol.yml | 8 +- .../main/3-Methyl-2-butanone.yml | 8 +- .../main/3-Methylenepentane.yml | 8 +- .../reference_sets/main/3-Methylisoxazole.yml | 8 +- .../reference_sets/main/3-Methylthiophene.yml | 8 +- .../main/34-Dihydro-2H-pyran.yml | 8 +- .../main/4-Methylene-2-oxetanone.yml | 8 +- .../reference_sets/main/4-Methylthiazole.yml | 8 +- .../main/4-Thiazolecarbonitrile.yml | 8 +- .../main/45-Dihydro-2-methyl-oxazole.yml | 8 +- .../reference_sets/main/5-Methylisoxazole.yml | 8 +- input/reference_sets/main/Acetaldehyde.yml | 8 +- input/reference_sets/main/Acetaldoxime.yml | 8 +- input/reference_sets/main/Acetic acid.yml | 6 +- input/reference_sets/main/Acetone.yml | 8 +- input/reference_sets/main/Acetonyl.yml | 118 ++++++++++ input/reference_sets/main/Acetyl chloride.yml | 8 +- input/reference_sets/main/Acetyl.yml | 8 +- input/reference_sets/main/Acetylene.yml | 8 +- input/reference_sets/main/Adamantane.yml | 8 +- input/reference_sets/main/Allene.yml | 8 +- input/reference_sets/main/Allyl.yml | 8 +- input/reference_sets/main/Amidogen.yml | 8 +- input/reference_sets/main/Aminomethyl.yml | 8 +- input/reference_sets/main/Aminomethylium.yml | 8 +- input/reference_sets/main/Ammonia.yml | 8 +- input/reference_sets/main/Ammonium.yml | 8 +- input/reference_sets/main/Aniline.yml | 8 +- input/reference_sets/main/Anisole.yml | 8 +- input/reference_sets/main/Azanide.yml | 8 +- input/reference_sets/main/Benzaldehyde.yml | 8 +- input/reference_sets/main/Benzene.yml | 8 +- input/reference_sets/main/Benzenethiol.yml | 8 +- input/reference_sets/main/Benzyl.yml | 8 +- input/reference_sets/main/Benzylide.yml | 8 +- .../main/Bicyclo1.1.0butane.yml | 8 +- .../main/Bromine monochloride.yml | 4 +- .../main/Bromine monofluoride.yml | 4 +- .../reference_sets/main/Bromine monoxide.yml | 4 +- .../main/Bromodifluoromethane.yml | 4 +- .../main/Bromotrichloromethane.yml | 4 +- .../main/Bromotrifluoromethane.yml | 4 +- input/reference_sets/main/Butanamide.yml | 8 +- input/reference_sets/main/Carbon dioxide.yml | 8 +- .../reference_sets/main/Carbon disulfide.yml | 8 +- input/reference_sets/main/Carbon monoxide.yml | 8 +- input/reference_sets/main/Carbonic acid.yml | 8 +- .../main/Carbonoxidesulfide.yml | 8 +- .../reference_sets/main/Chlorine fluoride.yml | 8 +- .../reference_sets/main/Chlorine monoxide.yml | 8 +- .../main/Chloro hypochlorite.yml | 8 +- input/reference_sets/main/Chloroacetylene.yml | 8 +- input/reference_sets/main/Chloroethane.yml | 8 +- input/reference_sets/main/Chloroform.yml | 8 +- input/reference_sets/main/Chloroformyl.yml | 8 +- input/reference_sets/main/Chloromethane.yml | 8 +- input/reference_sets/main/Chloromethyl.yml | 6 +- input/reference_sets/main/Chloromethylene.yml | 8 +- .../main/Chlorooxy hypochlorite.yml | 8 +- .../main/Chlorotrifluoromethane.yml | 8 +- input/reference_sets/main/Cyanato.yml | 8 +- input/reference_sets/main/Cyanic acid.yml | 8 +- input/reference_sets/main/Cyanic fluoride.yml | 8 +- input/reference_sets/main/Cyanide.yml | 8 +- .../reference_sets/main/Cyanogen chloride.yml | 8 +- input/reference_sets/main/Cyanogen.yml | 8 +- input/reference_sets/main/Cyclobutane.yml | 8 +- input/reference_sets/main/Cyclobutene.yml | 8 +- input/reference_sets/main/Cyclobutylamine.yml | 8 +- input/reference_sets/main/Cyclohexane.yml | 8 +- input/reference_sets/main/Cyclohexanone.yml | 8 +- input/reference_sets/main/Cyclopentadiene.yml | 8 +- .../reference_sets/main/Cyclopentanamine.yml | 8 +- input/reference_sets/main/Cyclopentane.yml | 178 +++++++++++++++ .../reference_sets/main/Cyclopentanethiol.yml | 8 +- input/reference_sets/main/Cyclopentene.yml | 8 +- .../reference_sets/main/Cycloprop-1-enyl.yml | 8 +- .../reference_sets/main/Cycloprop-2-enyl.yml | 8 +- input/reference_sets/main/Cyclopropane.yml | 8 +- .../main/Cyclopropanecarbonitrile.yml | 8 +- input/reference_sets/main/Cyclopropene.yml | 8 +- .../main/Cyclopropenylidene.yml | 8 +- input/reference_sets/main/Diazenyl.yml | 8 +- input/reference_sets/main/Diazynium.yml | 8 +- input/reference_sets/main/Dibromine.yml | 4 +- input/reference_sets/main/Dibromophosgene.yml | 4 +- input/reference_sets/main/Dichlorine.yml | 8 +- .../reference_sets/main/Dichloroacetylene.yml | 8 +- input/reference_sets/main/Dichloromethane.yml | 8 +- input/reference_sets/main/Dichloromethyl.yml | 8 +- .../reference_sets/main/Dichloromethylene.yml | 8 +- .../reference_sets/main/Diethyl sulfoxide.yml | 8 +- .../main/Diethylhydroxylamine.yml | 8 +- input/reference_sets/main/Difluorine.yml | 8 +- .../main/Difluorodichloromethane.yml | 8 +- .../reference_sets/main/Difluorodioxidane.yml | 8 +- .../reference_sets/main/Difluoromethylene.yml | 8 +- .../reference_sets/main/Difluorophosgene.yml | 8 +- .../main/Dihydro-2-(3H)-thiophenone.yml | 8 +- .../main/Dihydro-3-(2H)-thiophenone.yml | 8 +- input/reference_sets/main/Dihydrogen.yml | 8 +- .../reference_sets/main/Dimethoxymethane.yml | 8 +- .../main/Dimethyl disulfide.yml | 8 +- .../main/Dimethyl ester sulfurous acid.yml | 8 +- input/reference_sets/main/Dimethyl ether.yml | 8 +- .../reference_sets/main/Dimethyl sulfate.yml | 8 +- .../reference_sets/main/Dimethyl sulfide.yml | 8 +- .../main/Dimethyl sulfoxide.yml | 8 +- input/reference_sets/main/Dimethylamine.yml | 8 +- .../main/Dinitrogen dioxide.yml | 6 +- .../main/Dinitrogen pentoxide.yml | 8 +- .../main/Dinitrogen tetraoxide.yml | 6 +- .../main/Dinitrogen trioxide.yml | 6 +- input/reference_sets/main/Dinitrogen.yml | 8 +- input/reference_sets/main/Dioxidanide.yml | 8 +- input/reference_sets/main/Dioxidanyl.yml | 8 +- input/reference_sets/main/Dioxirane.yml | 8 +- input/reference_sets/main/Dioxygen.yml | 8 +- input/reference_sets/main/Dioxymethyl.yml | 8 +- .../reference_sets/main/Disulfur monoxide.yml | 8 +- input/reference_sets/main/Disulfur.yml | 8 +- input/reference_sets/main/Ethane.yml | 8 +- .../reference_sets/main/Ethanedithioamide.yml | 8 +- input/reference_sets/main/Ethanethiol.yml | 8 +- input/reference_sets/main/Ethanol.yml | 8 +- input/reference_sets/main/Ethenol.yml | 8 +- input/reference_sets/main/Ethoxide.yml | 8 +- input/reference_sets/main/Ethoxy.yml | 6 +- .../main/Ethoxyacetonitrile.yml | 8 +- input/reference_sets/main/Ethoxyethene.yml | 8 +- input/reference_sets/main/Ethyl acetate.yml | 168 ++++++++++++++ input/reference_sets/main/Ethyl bromide.yml | 4 +- .../main/Ethyl methyl sulfite.yml | 8 +- .../main/Ethyl propyl sulfide.yml | 8 +- input/reference_sets/main/Ethyl.yml | 8 +- input/reference_sets/main/Ethylbenzene.yml | 8 +- .../reference_sets/main/Ethylcyclobutane.yml | 8 +- input/reference_sets/main/Ethylene glycol.yml | 8 +- input/reference_sets/main/Ethylene.yml | 8 +- input/reference_sets/main/Ethylenediamine.yml | 8 +- input/reference_sets/main/Ethylidene.yml | 8 +- input/reference_sets/main/Ethylidyne.yml | 8 +- input/reference_sets/main/Ethynol anion.yml | 8 +- input/reference_sets/main/Fluoroacetylene.yml | 8 +- input/reference_sets/main/Fluorobenzene.yml | 8 +- .../reference_sets/main/Fluorodioxidanyl.yml | 8 +- input/reference_sets/main/Fluoroethane.yml | 8 +- input/reference_sets/main/Fluoroform.yml | 8 +- input/reference_sets/main/Fluoroformyl.yml | 8 +- input/reference_sets/main/Fluoromethylene.yml | 8 +- .../reference_sets/main/Fluoromethylidyne.yml | 8 +- input/reference_sets/main/Fluorooxidanyl.yml | 8 +- .../main/Formaldehyde cation.yml | 8 +- input/reference_sets/main/Formaldehyde.yml | 8 +- input/reference_sets/main/Formate.yml | 8 +- input/reference_sets/main/Formic acid.yml | 8 +- input/reference_sets/main/Formyl anion.yml | 8 +- input/reference_sets/main/Formyl chloride.yml | 8 +- input/reference_sets/main/Formyl fluoride.yml | 8 +- input/reference_sets/main/Formyl.yml | 8 +- input/reference_sets/main/Formyloxidanyl.yml | 8 +- input/reference_sets/main/Fulminic acid.yml | 8 +- input/reference_sets/main/Fulvene.yml | 8 +- input/reference_sets/main/Furan.yml | 8 +- input/reference_sets/main/Glyoxal.yml | 8 +- input/reference_sets/main/Hydrazine.yml | 8 +- .../main/Hydrazinecarbothioamide.yml | 6 +- input/reference_sets/main/Hydrazino.yml | 8 +- input/reference_sets/main/Hydrazoic acid.yml | 8 +- .../reference_sets/main/Hydrogen bromide.yml | 4 +- .../reference_sets/main/Hydrogen chloride.yml | 8 +- .../reference_sets/main/Hydrogen cyanide.yml | 8 +- .../reference_sets/main/Hydrogen fluoride.yml | 8 +- .../main/Hydrogen isocyanide.yml | 8 +- .../reference_sets/main/Hydrogen peroxide.yml | 8 +- .../reference_sets/main/Hydrogen sulfide.yml | 8 +- input/reference_sets/main/Hydroxide.yml | 8 +- input/reference_sets/main/Hydroxyformyl.yml | 8 +- input/reference_sets/main/Hydroxyl.yml | 8 +- input/reference_sets/main/Hydroxylamine.yml | 8 +- input/reference_sets/main/Hydroxymethyl.yml | 8 +- .../reference_sets/main/Hydroxymethylene.yml | 8 +- .../reference_sets/main/Hydroxymethylium.yml | 8 +- .../main/Hydroxyoxomethylium.yml | 8 +- input/reference_sets/main/Hypobromite.yml | 4 +- .../reference_sets/main/Hypobromous acid.yml | 4 +- .../reference_sets/main/Hypochlorous acid.yml | 8 +- .../reference_sets/main/Hypoflorous acid.yml | 8 +- input/reference_sets/main/Hypofluorite.yml | 8 +- input/reference_sets/main/Imidogen.yml | 8 +- input/reference_sets/main/Iminomethyl.yml | 8 +- input/reference_sets/main/Isobutene.yml | 8 +- input/reference_sets/main/Isocyanic acid.yml | 8 +- .../reference_sets/main/Isofulminic acid.yml | 6 +- input/reference_sets/main/Isoprene.yml | 8 +- input/reference_sets/main/Ketene.yml | 8 +- input/reference_sets/main/Malononitrile.yml | 8 +- .../main/Metadifluorobenzene.yml | 8 +- input/reference_sets/main/Methane.yml | 8 +- input/reference_sets/main/Methanethiol.yml | 8 +- input/reference_sets/main/Methanide.yml | 8 +- input/reference_sets/main/Methanimine.yml | 8 +- input/reference_sets/main/Methanol.yml | 8 +- input/reference_sets/main/Methoxide.yml | 8 +- input/reference_sets/main/Methoxy.yml | 8 +- .../main/Methoxyacetonitrile.yml | 8 +- input/reference_sets/main/Methyl bromide.yml | 4 +- input/reference_sets/main/Methyl fluoride.yml | 8 +- input/reference_sets/main/Methyl formate.yml | 8 +- .../main/Methyl hydroperoxide.yml | 8 +- input/reference_sets/main/Methyl nitrate.yml | 8 +- input/reference_sets/main/Methyl nitrite.yml | 8 +- .../main/Methyl propyl ether.yml | 8 +- input/reference_sets/main/Methyl.yml | 8 +- .../main/Methylamidogen anion.yml | 8 +- input/reference_sets/main/Methylamidogen.yml | 8 +- input/reference_sets/main/Methylamine.yml | 8 +- .../main/Methylcyclopentane.yml | 8 +- .../main/Methylene fluoride.yml | 8 +- input/reference_sets/main/Methylene.yml | 8 +- .../main/Methyleneamidogen anion.yml | 8 +- .../reference_sets/main/Methyleneamidogen.yml | 8 +- input/reference_sets/main/Methylidyne.yml | 8 +- input/reference_sets/main/Methylium.yml | 8 +- .../main/Methylperoxy anion.yml | 8 +- input/reference_sets/main/Methylperoxy.yml | 8 +- input/reference_sets/main/Methylthiirane.yml | 8 +- input/reference_sets/main/Nitrate.yml | 8 +- input/reference_sets/main/Nitric acid.yml | 8 +- input/reference_sets/main/Nitric oxide.yml | 8 +- input/reference_sets/main/Nitrilomethyl.yml | 8 +- input/reference_sets/main/Nitrite.yml | 8 +- input/reference_sets/main/Nitrobenzene.yml | 8 +- .../reference_sets/main/Nitrogen dioxide.yml | 8 +- input/reference_sets/main/Nitromethane.yml | 8 +- input/reference_sets/main/Nitronium.yml | 8 +- input/reference_sets/main/Nitrooxidanyl.yml | 8 +- .../reference_sets/main/Nitrosyl chloride.yml | 8 +- .../reference_sets/main/Nitrosyl hydride.yml | 8 +- input/reference_sets/main/Nitrous acid.yml | 8 +- input/reference_sets/main/Nitrous oxide.yml | 8 +- input/reference_sets/main/Nitroxyl.yml | 8 +- input/reference_sets/main/Nitryl chloride.yml | 8 +- input/reference_sets/main/Octasulfur.yml | 8 +- .../main/Orthodifluorobenzene.yml | 8 +- input/reference_sets/main/Oxetane.yml | 8 +- input/reference_sets/main/Oxirane.yml | 8 +- input/reference_sets/main/Oxoethenyl.yml | 8 +- input/reference_sets/main/Oxomethylium.yml | 8 +- input/reference_sets/main/Oxonium.yml | 8 +- .../reference_sets/main/Oxygen difluoride.yml | 8 +- input/reference_sets/main/Ozone.yml | 8 +- .../main/Peroxyhypochlorous acid.yml | 8 +- .../main/Peroxynitrous acid.yml | 8 +- input/reference_sets/main/Phenide.yml | 8 +- input/reference_sets/main/Phenol.yml | 8 +- input/reference_sets/main/Phenolate.yml | 8 +- input/reference_sets/main/Phenoxy.yml | 8 +- input/reference_sets/main/Phenyl.yml | 8 +- input/reference_sets/main/Phenylethene.yml | 8 +- input/reference_sets/main/Phenylium.yml | 8 +- input/reference_sets/main/Phosgene.yml | 8 +- input/reference_sets/main/Piperidine.yml | 8 +- .../reference_sets/main/Propadienylidene.yml | 8 +- input/reference_sets/main/Propanamide.yml | 8 +- input/reference_sets/main/Propane.yml | 8 +- input/reference_sets/main/Propene.yml | 8 +- input/reference_sets/main/Propionaldehyde.yml | 8 +- input/reference_sets/main/Propyl.yml | 8 +- input/reference_sets/main/Propylene oxide.yml | 8 +- input/reference_sets/main/Propyne.yml | 8 +- input/reference_sets/main/Propynylidene.yml | 6 +- input/reference_sets/main/Pyridine.yml | 8 +- input/reference_sets/main/Pyrrolidine.yml | 8 +- .../main/S-Ethyl thioacetate.yml | 8 +- .../main/S-Isopropyl thioacetate.yml | 198 +++++++++++++++++ input/reference_sets/main/Succinic acid.yml | 8 +- input/reference_sets/main/Succinonitrile.yml | 8 +- input/reference_sets/main/Sulfanyl.yml | 8 +- .../main/Sulfur Hexafluoride.yml | 8 +- input/reference_sets/main/Sulfur dioxide.yml | 8 +- input/reference_sets/main/Sulfur monoxide.yml | 8 +- input/reference_sets/main/Sulfur trioxide.yml | 8 +- input/reference_sets/main/Sulfuric acid.yml | 8 +- .../reference_sets/main/Sulfuryl chloride.yml | 8 +- .../main/Tetrachloromethane.yml | 8 +- .../main/Tetrafluoroethylene.yml | 8 +- .../main/Tetrafluoromethane.yml | 8 +- .../main/Tetrahydro-2-methylthiophene.yml | 8 +- .../main/Tetrahydro-2H-pyran.yml | 8 +- .../main/Tetrahydro-2H-thiopyran.yml | 8 +- .../main/Tetrahydro-3-methylthiophene.yml | 8 +- input/reference_sets/main/Tetrahydrofuran.yml | 8 +- .../main/Tetrahydrothiophene.yml | 8 +- .../main/Tetramethylthiourea.yml | 8 +- input/reference_sets/main/Thietane.yml | 8 +- input/reference_sets/main/Thioacetamide.yml | 8 +- input/reference_sets/main/Thiophene.yml | 8 +- input/reference_sets/main/Thiourea.yml | 8 +- input/reference_sets/main/Toluene.yml | 8 +- input/reference_sets/main/Trichloromethyl.yml | 8 +- input/reference_sets/main/Trifluoromethyl.yml | 8 +- input/reference_sets/main/Trimethylamine.yml | 8 +- .../reference_sets/main/Trimethylthiirane.yml | 8 +- input/reference_sets/main/Trioxidane.yml | 8 +- input/reference_sets/main/Trioxidanyl.yml | 8 +- input/reference_sets/main/Vinoxide.yml | 8 +- input/reference_sets/main/Vinoxy.yml | 8 +- input/reference_sets/main/Vinyl anion.yml | 8 +- input/reference_sets/main/Vinyl bromide.yml | 4 +- input/reference_sets/main/Vinyl ether.yml | 8 +- input/reference_sets/main/Vinyl fluoride.yml | 8 +- input/reference_sets/main/Vinyl.yml | 8 +- input/reference_sets/main/Vinylidene.yml | 8 +- input/reference_sets/main/Water.yml | 8 +- .../main/cis-12-Dichloroethene.yml | 8 +- input/reference_sets/main/cyclohexene.yml | 8 +- .../main/gammaButyrolactone.yml | 8 +- input/reference_sets/main/iso-Butane.yml | 8 +- input/reference_sets/main/iso-Butyl.yml | 8 +- input/reference_sets/main/iso-Pentane.yml | 8 +- input/reference_sets/main/iso-Propyl.yml | 8 +- input/reference_sets/main/meta-Xylene.yml | 208 ++++++++++++++++++ input/reference_sets/main/n-Butane.yml | 8 +- input/reference_sets/main/n-Butyl.yml | 8 +- input/reference_sets/main/n-Heptane.yml | 8 +- input/reference_sets/main/n-Hexane.yml | 8 +- input/reference_sets/main/n-Octane.yml | 8 +- input/reference_sets/main/n-Pentane.yml | 8 +- .../reference_sets/main/n-Propyl benzene.yml | 8 +- input/reference_sets/main/neo-Pentane.yml | 8 +- input/reference_sets/main/o-Benzyne.yml | 8 +- input/reference_sets/main/sec-Butyl.yml | 8 +- input/reference_sets/main/t-Butyl.yml | 8 +- input/reference_sets/main/trans-2-Butene.yml | 8 +- 416 files changed, 2471 insertions(+), 1601 deletions(-) diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index 21af784a7f..19605aedcd 100644 --- a/input/reference_sets/main/(E)-Diazene.yml +++ b/input/reference_sets/main/(E)-Diazene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.479753141609 + value: 48.50735900142238 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.14528957063687 + value: 48.39031338389712 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 39.06896480058277 + value: 39.07021459240232 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.15878198432827 + value: 45.26902726885248 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml index dca5c2c8b4..9e7578459c 100644 --- a/input/reference_sets/main/(Methylamino)methyl.yml +++ b/input/reference_sets/main/(Methylamino)methyl.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 37.077057854121264 + value: 37.009912942767215 class: ThermoData xyz_dict: coords: @@ -76,7 +76,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.36331480188426 + value: 37.01430367667037 class: ThermoData xyz_dict: coords: @@ -135,7 +135,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 38.40366419739117 + value: 38.424236441653534 class: ThermoData xyz_dict: coords: @@ -253,7 +253,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.4348590737371 + value: 33.24577985511759 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index 3375877a10..40b1140d9e 100644 --- a/input/reference_sets/main/(Methylthio)cyclopentane.yml +++ b/input/reference_sets/main/(Methylthio)cyclopentane.yml @@ -26,7 +26,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.495820932589332 + value: -16.849797638973225 class: ThermoData xyz_dict: coords: @@ -135,7 +135,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.717858220491976 + value: -15.316053778413469 class: ThermoData xyz_dict: coords: @@ -244,7 +244,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.626736761989527 + value: 28.678697947471527 class: ThermoData xyz_dict: coords: @@ -462,7 +462,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.28893095596843 + value: -9.485383701565482 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index cdf374c40a..d21cb29246 100644 --- a/input/reference_sets/main/(Methylthio)ethane.yml +++ b/input/reference_sets/main/(Methylthio)ethane.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.842128193613782 + value: -15.95931830749007 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.549301372017155 + value: -14.68739359808327 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.06939965552106969 + value: -0.03876908767403879 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.122639683232586 + value: -13.475391333495283 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml index 3ce9d41976..269100ec6a 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -70.41962199444518 + value: -70.59512613662581 class: ThermoData xyz_dict: coords: @@ -111,7 +111,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -71.14998239602224 + value: -70.02525847120039 class: ThermoData xyz_dict: coords: @@ -200,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -43.882573244447734 + value: -43.84215125983354 class: ThermoData xyz_dict: coords: @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -65.03056600830972 + value: -65.57503610313861 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Z)-2-Pentene.yml b/input/reference_sets/main/(Z)-2-Pentene.yml index 3c7355e7ab..4e0f93cb33 100644 --- a/input/reference_sets/main/(Z)-2-Pentene.yml +++ b/input/reference_sets/main/(Z)-2-Pentene.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.778208583786122 + value: -6.05560776532249 class: ThermoData xyz_dict: coords: @@ -111,7 +111,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.5563830352725665 + value: -5.4238033769497305 class: ThermoData xyz_dict: coords: @@ -200,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.419949124682425 + value: 24.456896995210336 class: ThermoData xyz_dict: coords: @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.22450483732154158 + value: -1.1695814712147294 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml index 5770141275..9e6085e4c4 100644 --- a/input/reference_sets/main/1-(Methylthio)butane.yml +++ b/input/reference_sets/main/1-(Methylthio)butane.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.203310994754386 + value: -26.434434027009253 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.20954657187774 + value: -24.879196591279353 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.256397309234609 + value: 2.304713435671284 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.537307860859332 + value: -22.27108162090455 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..cd90db0ba6 100644 --- a/input/reference_sets/main/1-Butanethiol.yml +++ b/input/reference_sets/main/1-Butanethiol.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.743042526164093 + value: -22.91754625746175 class: ThermoData xyz_dict: coords: @@ -111,7 +111,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.64897702379266 + value: -21.559813087574213 class: ThermoData xyz_dict: coords: @@ -200,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.0388857476747673 + value: 1.0779145552093061 class: ThermoData xyz_dict: coords: @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.145780078467748 + value: -19.689312135340895 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml index 275c74a24b..1d19e2b72e 100644 --- a/input/reference_sets/main/1-Butene.yml +++ b/input/reference_sets/main/1-Butene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.5007216646516718 + value: 0.2803367560306485 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.11445109270768154 + value: 0.7862697478099777 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.77669407399796 + value: 24.805738631354473 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.471213365466294 + value: 4.716624846257518 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..bb0771f578 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.71869552748857 + value: 40.42846700075887 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 39.89361097080379 + value: 40.58986934372455 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 73.21221879612494 + value: 73.23924872183542 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.93001879785262 + value: 47.89903892723148 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..f3312915a4 100644 --- a/input/reference_sets/main/1-Hydroxyethyl.yml +++ b/input/reference_sets/main/1-Hydroxyethyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.192979381992512 + value: -13.28657501446801 class: ThermoData xyz_dict: coords: @@ -70,7 +70,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.715879135013065 + value: -13.17004624249362 class: ThermoData xyz_dict: coords: @@ -124,7 +124,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.056404004710740356 + value: -0.03791092689771976 class: ThermoData xyz_dict: coords: @@ -232,7 +232,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.500178486629933 + value: -11.798846349770198 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index dfd8e7ec7f..521244007f 100644 --- a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml +++ b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.897442046843505 + value: 25.492731508030825 class: ThermoData xyz_dict: coords: @@ -99,7 +99,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.520244558156968 + value: 25.430497845203305 class: ThermoData xyz_dict: coords: @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 63.88086264278401 + value: 63.917179740129406 class: ThermoData xyz_dict: coords: @@ -336,7 +336,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.27818866421542 + value: 29.83404143707301 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..05775421e8 100644 --- a/input/reference_sets/main/1-Methylcyclopentene.yml +++ b/input/reference_sets/main/1-Methylcyclopentene.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.47278406983149707 + value: -0.8740733002304631 class: ThermoData xyz_dict: coords: @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.48143228450449 + value: -0.2854291300049988 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 46.30920523752908 + value: 46.35093356207973 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.833515473144659 + value: 6.4244821506432 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Methylethenyl.yml b/input/reference_sets/main/1-Methylethenyl.yml index 51c94a6315..504ed8ba23 100644 --- a/input/reference_sets/main/1-Methylethenyl.yml +++ b/input/reference_sets/main/1-Methylethenyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 60.80726253670964 + value: 60.61022925920537 class: ThermoData xyz_dict: coords: @@ -70,7 +70,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 60.32135119636197 + value: 60.863573847001874 class: ThermoData xyz_dict: coords: @@ -124,7 +124,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 78.36611286444419 + value: 78.38355018363771 class: ThermoData xyz_dict: coords: @@ -232,7 +232,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 64.01152221319441 + value: 63.312122308823504 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..a25a851c99 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.953234007263358 + value: -28.183830748611268 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.014666044630545 + value: -26.692086252744524 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.4876574293618066 + value: 2.535212056312761 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.32157010227325 + value: -24.054829060463206 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml index 80c0810293..93e826135c 100644 --- a/input/reference_sets/main/1-Pentanol.yml +++ b/input/reference_sets/main/1-Pentanol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -71.22839550681374 + value: -71.45772062830044 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -72.12466536181952 + value: -70.75411927382349 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -38.333117062433985 + value: -38.287220138156464 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -65.12698883007981 + value: -65.85883985101893 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index 018b1f4b19..345835575f 100644 --- a/input/reference_sets/main/1-Propanethiol.yml +++ b/input/reference_sets/main/1-Propanethiol.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.580765180500926 + value: -17.698443579649076 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.346058066611302 + value: -16.490990061226967 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.4531706105212642 + value: -0.42262322105174216 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.019194817050463 + value: -15.372450169275107 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..5b9349d3f8 100644 --- a/input/reference_sets/main/1-Propanol.yml +++ b/input/reference_sets/main/1-Propanol.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.0955916540017 + value: -61.21058613992877 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.66774765107335 + value: -60.76694080883904 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.2175354074885 + value: -41.189328922974866 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.91063409835868 + value: -57.2611138496627 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..c825b5c831 100644 --- a/input/reference_sets/main/1-Propenyl.yml +++ b/input/reference_sets/main/1-Propenyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 64.21445410129517 + value: 64.01664329120273 class: ThermoData xyz_dict: coords: @@ -70,7 +70,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 63.785610475265656 + value: 64.32850938232897 class: ThermoData xyz_dict: coords: @@ -124,7 +124,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 83.17771021929298 + value: 83.19585526168238 class: ThermoData xyz_dict: coords: @@ -232,7 +232,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 68.43187469209089 + value: 67.73367376768944 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propynyl anion.yml b/input/reference_sets/main/1-Propynyl anion.yml index 9d84549976..eec07fbdaa 100644 --- a/input/reference_sets/main/1-Propynyl anion.yml +++ b/input/reference_sets/main/1-Propynyl anion.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 63.16308617231471 + value: 62.90057920738634 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 62.14222601338201 + value: 62.50034736843345 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 103.36467330532449 + value: 103.37615615108767 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 73.64105145257163 + value: 72.66817719503584 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml index 7a3cc49b88..34b15a7e95 100644 --- a/input/reference_sets/main/1-Propynyl.yml +++ b/input/reference_sets/main/1-Propynyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 150.34083144317674 + value: 150.3514493010057 class: ThermoData xyz_dict: coords: @@ -102,7 +102,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 134.51419244069913 + value: 133.56091266510353 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index 6b9bb15918..eea31addc7 100644 --- a/input/reference_sets/main/11-Dichloroethane.yml +++ b/input/reference_sets/main/11-Dichloroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.8070682895516 + value: -33.93634799803672 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.431102760065095 + value: -32.96460858132622 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.028579263058027 + value: -23.004478967408595 class: ThermoData xyz_dict: coords: @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.54555693123488 + value: -30.96625508293847 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Dichloroethene.yml b/input/reference_sets/main/11-Dichloroethene.yml index bee89a3379..49130dbb96 100644 --- a/input/reference_sets/main/11-Dichloroethene.yml +++ b/input/reference_sets/main/11-Dichloroethene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.5806209802598248 + value: -0.7785209495141028 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.08753203436541093 + value: 0.3565627288335553 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.921286494671936 + value: 16.94255115201551 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.422800899717334 + value: 4.727151148945648 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index 7e0f8bf279..c481b58ed2 100644 --- a/input/reference_sets/main/11-Difluoroethane.yml +++ b/input/reference_sets/main/11-Difluoroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -121.17228340094552 + value: -121.54511407630321 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -121.62917958536735 + value: -121.13323314171707 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -109.16933668993495 + value: -109.14907431006236 class: ThermoData xyz_dict: coords: @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -121.86422318066833 + value: -123.2702647831943 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..0352056ce6 100644 --- a/input/reference_sets/main/11-Difluoroethene.yml +++ b/input/reference_sets/main/11-Difluoroethene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -84.06762392693206 + value: -84.50931137124712 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -84.47700569449248 + value: -84.17918130022937 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -68.86370296868436 + value: -68.8459685770634 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -83.48395895114238 + value: -85.1651969624384 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..491b9457a4 100644 --- a/input/reference_sets/main/11-Dimethoxyethane.yml +++ b/input/reference_sets/main/11-Dimethoxyethane.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -92.83207987906168 + value: -93.02368286098313 class: ThermoData xyz_dict: coords: @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -93.58183870251412 + value: -92.42127742736709 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -70.74332223838081 + value: -70.701141692297 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -86.53627155919742 + value: -87.13789463638835 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/111-Trichloroethane.yml b/input/reference_sets/main/111-Trichloroethane.yml index 46b4c13653..31403b7eaf 100644 --- a/input/reference_sets/main/111-Trichloroethane.yml +++ b/input/reference_sets/main/111-Trichloroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.707458594107614 + value: -36.88601569239551 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -35.88830742154718 + value: -35.514524786276404 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.141001234448968 + value: -22.109123151437597 class: ThermoData xyz_dict: coords: @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.79369886678459 + value: -31.37894232600425 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml index 193a5a98de..c6c156a3a6 100644 --- a/input/reference_sets/main/12-Butadiene.yml +++ b/input/reference_sets/main/12-Butadiene.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 39.58204780796051 + value: 39.29308019244452 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 38.89274914473626 + value: 39.5841233788719 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 67.36746880629079 + value: 67.3927406026448 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.80378908032145 + value: 44.77424549161164 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index 9c3edab99a..5ddc89d62d 100644 --- a/input/reference_sets/main/12-Butanediamine.yml +++ b/input/reference_sets/main/12-Butanediamine.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.668299047931846 + value: -16.812333069823598 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.112116137398548 + value: -16.733325219392 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.3157163262478553 + value: -1.2656860442121627 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.70684183819545 + value: -19.09563024069604 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Diaminopropane.yml b/input/reference_sets/main/12-Diaminopropane.yml index 31d7fdd451..09c28fc833 100644 --- a/input/reference_sets/main/12-Diaminopropane.yml +++ b/input/reference_sets/main/12-Diaminopropane.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.34534748743294 + value: -12.432389488743553 class: ThermoData xyz_dict: coords: @@ -111,7 +111,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.626220986374639 + value: -12.480285737632109 class: ThermoData xyz_dict: coords: @@ -200,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.6456109854772283 + value: -1.6043655212394825 class: ThermoData xyz_dict: coords: @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.068632822518756 + value: -15.267151506511478 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml index 77885e1dee..d8f0850a62 100644 --- a/input/reference_sets/main/12-Dichloroethane.yml +++ b/input/reference_sets/main/12-Dichloroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.73119988578941 + value: -33.85638153090549 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.43524717558213 + value: -32.95771189884992 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.64998723132978 + value: -23.629430457852866 class: ThermoData xyz_dict: coords: @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.02773774436768 + value: -31.44414982962352 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index 94d61a1e7f..d78ce4b312 100644 --- a/input/reference_sets/main/12-Difluoroacetylene.yml +++ b/input/reference_sets/main/12-Difluoroacetylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.9555545638061967 + value: 0.4466655936404142 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.30037274816144605 + value: 0.3977092622405732 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.544825927460643 + value: 21.556225365792415 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.2899896069610906 + value: 1.335086631154355 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..1b68f29b16 100644 --- a/input/reference_sets/main/12-Difluoroethane.yml +++ b/input/reference_sets/main/12-Difluoroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -108.12024385153421 + value: -108.48986361440626 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -108.5643125138294 + value: -108.06094418128342 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -95.13482370823006 + value: -95.11736491259808 class: ThermoData xyz_dict: coords: @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -108.74100248282399 + value: -110.143856886424 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..cef3a9c4c2 100644 --- a/input/reference_sets/main/12-Dimethoxyethane.yml +++ b/input/reference_sets/main/12-Dimethoxyethane.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -83.17275811904216 + value: -83.35862757552063 class: ThermoData xyz_dict: coords: @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -83.91674359568762 + value: -82.74822750964368 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.066420398385496 + value: -61.028280947891226 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -76.98588598451214 + value: -77.58192916745992 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..193da526ec 100644 --- a/input/reference_sets/main/12-Ethanedithiol.yml +++ b/input/reference_sets/main/12-Ethanedithiol.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.1173349539323105 + value: -5.2028815498404635 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.164078684104455 + value: -3.553353295930145 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.34348733428361 + value: 11.374546814875929 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.7059563935333042 + value: -1.934902085113496 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index b8f03e9e8e..84efef0204 100644 --- a/input/reference_sets/main/12-Propadienyl anion.yml +++ b/input/reference_sets/main/12-Propadienyl anion.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 64.58613043728066 + value: 64.31808849350008 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 63.26963449254729 + value: 63.601312528319475 class: ThermoData xyz_dict: coords: @@ -102,7 +102,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 99.63888180655776 + value: 99.65507855038072 class: ThermoData xyz_dict: coords: @@ -190,7 +190,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 73.67297922728122 + value: 72.69499501877964 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Benzodithiole-2-thione.yml b/input/reference_sets/main/13-Benzodithiole-2-thione.yml index 8f0ebcf7e9..dbeda8aacb 100644 --- a/input/reference_sets/main/13-Benzodithiole-2-thione.yml +++ b/input/reference_sets/main/13-Benzodithiole-2-thione.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.36225817804198 + value: 56.56131720064719 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.190900689956806 + value: 58.89762870714284 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 147.8797362269494 + value: 147.9396593675566 class: ThermoData xyz_dict: coords: @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 83.79365129002493 + value: 80.90218753272688 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..3dd72d4254 100644 --- a/input/reference_sets/main/13-Butadiene.yml +++ b/input/reference_sets/main/13-Butadiene.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.304681183178843 + value: 27.016362187060906 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.653847778992162 + value: 27.357245883103086 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 56.80626166893326 + value: 56.83161843159449 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.94270366867963 + value: 34.913690602066794 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..8699611d67 100644 --- a/input/reference_sets/main/13-Butadiyne.yml +++ b/input/reference_sets/main/13-Butadiyne.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 111.23759461183276 + value: 110.80837736308395 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 110.1417735244399 + value: 110.43672270925838 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 154.13407764941314 + value: 154.1566626346297 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 126.70240439410871 + value: 125.11962163791365 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Dithiane-2-thione.yml b/input/reference_sets/main/13-Dithiane-2-thione.yml index 96134fd406..7fc2ab0499 100644 --- a/input/reference_sets/main/13-Dithiane-2-thione.yml +++ b/input/reference_sets/main/13-Dithiane-2-thione.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.72570130227425 + value: 25.427485569595504 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.160032211293924 + value: 27.685123574091733 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 63.29705877408739 + value: 63.33432076465608 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 38.29611640329367 + value: 37.26670125622219 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index 5d7e379282..51dc9631ff 100644 --- a/input/reference_sets/main/13-Propanedithiol.yml +++ b/input/reference_sets/main/13-Propanedithiol.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.322787044147088 + value: -10.465617557367587 class: ThermoData xyz_dict: coords: @@ -99,7 +99,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.499186804366012 + value: -8.65194915634966 class: ThermoData xyz_dict: coords: @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.93078445727982 + value: 11.970947439289183 class: ThermoData xyz_dict: coords: @@ -336,7 +336,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.195149134945314 + value: -6.614824098604041 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index 6b4098388e..1794bd6bf2 100644 --- a/input/reference_sets/main/135-Triazine.yml +++ b/input/reference_sets/main/135-Triazine.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.74567955470218 + value: 54.40448858056193 class: ThermoData xyz_dict: coords: @@ -75,7 +75,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 53.29207134075872 + value: 53.82867309515264 class: ThermoData xyz_dict: coords: @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 71.06931977695608 + value: 71.09317357530236 class: ThermoData xyz_dict: coords: @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.30903510421681 + value: 54.071811352004026 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/135-Trioxane.yml b/input/reference_sets/main/135-Trioxane.yml index 43048d86bb..e73f379e73 100644 --- a/input/reference_sets/main/135-Trioxane.yml +++ b/input/reference_sets/main/135-Trioxane.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -112.80246752591799 + value: -113.02205620656734 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -113.63207222039887 + value: -112.81252429764244 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -86.74189833529108 + value: -86.70997956586024 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -103.35913052323079 + value: -104.1031547551367 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/14-Butanedithiol.yml b/input/reference_sets/main/14-Butanedithiol.yml index d37ca1c25c..f1b7c5fb08 100644 --- a/input/reference_sets/main/14-Butanedithiol.yml +++ b/input/reference_sets/main/14-Butanedithiol.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.845883957020071 + value: -15.045414009332736 class: ThermoData xyz_dict: coords: @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.17400704317533 + value: -13.088242126789044 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.49593497607954 + value: 13.545361989135314 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.93411401964521 + value: -10.54398409584201 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..69ce3b4800 100644 --- a/input/reference_sets/main/14-Difluorobenzene.yml +++ b/input/reference_sets/main/14-Difluorobenzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -72.14379500772492 + value: -73.02102372281982 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -73.7198592034582 + value: -73.04273879070243 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.867874358956783 + value: -12.822956295589439 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -62.30092172184601 + value: -65.57074481252617 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/14-Dioxane.yml b/input/reference_sets/main/14-Dioxane.yml index 80042aaf59..a0e1bc36a4 100644 --- a/input/reference_sets/main/14-Dioxane.yml +++ b/input/reference_sets/main/14-Dioxane.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -76.08560039476242 + value: -76.34355355334507 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -76.98568740672266 + value: -75.972756780667 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.87201340526511 + value: -45.835337287998136 class: ThermoData xyz_dict: coords: @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -68.13009063845357 + value: -69.00475128028928 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..e31200c5e5 100644 --- a/input/reference_sets/main/15-Hexadiene.yml +++ b/input/reference_sets/main/15-Hexadiene.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.564263307479685 + value: 20.162508843735992 class: ThermoData xyz_dict: coords: @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 19.60699740265468 + value: 20.777184219424136 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 64.80450184338261 + value: 64.84713194370357 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.79082832768487 + value: 29.381320606399413 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1H-124-Triazole.yml b/input/reference_sets/main/1H-124-Triazole.yml index 24c06f6cff..d8786aa305 100644 --- a/input/reference_sets/main/1H-124-Triazole.yml +++ b/input/reference_sets/main/1H-124-Triazole.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 47.25723202740063 + value: 47.041200721922856 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.91521430864425 + value: 46.41364819725796 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.14743756818003 + value: 54.16696321534352 class: ThermoData xyz_dict: coords: @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.7166189335652 + value: 42.94443522302326 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..1f9db488c8 100644 --- a/input/reference_sets/main/1H-Imidazole.yml +++ b/input/reference_sets/main/1H-Imidazole.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.742067846854546 + value: 32.45975859773296 class: ThermoData xyz_dict: coords: @@ -75,7 +75,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.394952116817574 + value: 31.98449136643952 class: ThermoData xyz_dict: coords: @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 53.411182876657435 + value: 53.4349296547115 class: ThermoData xyz_dict: coords: @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.46744405834596 + value: 32.45423997223013 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1H-Pyrazole.yml b/input/reference_sets/main/1H-Pyrazole.yml index 86f089b057..5df4071ce3 100644 --- a/input/reference_sets/main/1H-Pyrazole.yml +++ b/input/reference_sets/main/1H-Pyrazole.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.71464841463383 + value: 43.432592797709376 class: ThermoData xyz_dict: coords: @@ -75,7 +75,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.35160036017075 + value: 42.942358113602836 class: ThermoData xyz_dict: coords: @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 63.18951483961123 + value: 63.212887290640474 class: ThermoData xyz_dict: coords: @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.93243436341091 + value: 42.919536021616565 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..ffe1bb8482 100644 --- a/input/reference_sets/main/2-(Methylthio)propane.yml +++ b/input/reference_sets/main/2-(Methylthio)propane.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.832694860499984 + value: -23.010051543304805 class: ThermoData xyz_dict: coords: @@ -111,7 +111,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.672318688165287 + value: -21.580029354050062 class: ThermoData xyz_dict: coords: @@ -200,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.04537357232932126 + value: -0.0034292287481640722 class: ThermoData xyz_dict: coords: @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.427049138884826 + value: -18.973521463340106 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Bromoethanol.yml b/input/reference_sets/main/2-Bromoethanol.yml index 26cf371f88..23ca933a0d 100644 --- a/input/reference_sets/main/2-Bromoethanol.yml +++ b/input/reference_sets/main/2-Bromoethanol.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -38.25426900334103 + value: -38.230171226913896 class: ThermoData xyz_dict: coords: @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -49.52303367771682 + value: -49.85518152272669 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Butanethiol.yml b/input/reference_sets/main/2-Butanethiol.yml index e2a494ad96..a0ddfa3c2b 100644 --- a/input/reference_sets/main/2-Butanethiol.yml +++ b/input/reference_sets/main/2-Butanethiol.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.759078032250436 + value: -24.937515552041503 class: ThermoData xyz_dict: coords: @@ -111,7 +111,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.640591208775508 + value: -23.559831304774022 class: ThermoData xyz_dict: coords: @@ -200,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.2001330618563022 + value: -1.1573734338244408 class: ThermoData xyz_dict: coords: @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.62593254811021 + value: -21.173400477473965 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Butyne.yml b/input/reference_sets/main/2-Butyne.yml index 5472320b47..1d486834a8 100644 --- a/input/reference_sets/main/2-Butyne.yml +++ b/input/reference_sets/main/2-Butyne.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.46103134805007 + value: 36.17502198745934 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.60872085731079 + value: 36.30777144184822 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 67.09852340697574 + value: 67.12054196456272 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.145731022089066 + value: 42.11893849660453 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index 4f81d0ad3d..2db0fc8524 100644 --- a/input/reference_sets/main/2-Butynedinitrile.yml +++ b/input/reference_sets/main/2-Butynedinitrile.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 129.69088326806408 + value: 129.1426366183459 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 128.4304054870817 + value: 128.6307351947544 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 168.19842423278064 + value: 168.22213726846135 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 146.1638341846803 + value: 144.13116664180734 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index 346d979c85..265734f1c0 100644 --- a/input/reference_sets/main/2-Chlorobutane.yml +++ b/input/reference_sets/main/2-Chlorobutane.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.297156483834414 + value: -41.496269559497094 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.559981454215624 + value: -40.54600505586265 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.005159688160848 + value: -20.967169915780204 class: ThermoData xyz_dict: coords: @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -37.541367784671564 + value: -38.18344006992136 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Chloroethanol.yml b/input/reference_sets/main/2-Chloroethanol.yml index 880f3415e3..6aa7924e48 100644 --- a/input/reference_sets/main/2-Chloroethanol.yml +++ b/input/reference_sets/main/2-Chloroethanol.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -64.21054245881702 + value: -64.3134123111317 class: ThermoData xyz_dict: coords: @@ -75,7 +75,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -64.36948286580689 + value: -63.77654691509477 class: ThermoData xyz_dict: coords: @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -49.42375002731036 + value: -49.40016279404095 class: ThermoData xyz_dict: coords: @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -59.69165003994606 + value: -60.01175899902205 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index 7176e74d76..37c74c4721 100644 --- a/input/reference_sets/main/2-Hydroxyethyl.yml +++ b/input/reference_sets/main/2-Hydroxyethyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.120983255839101 + value: -6.216206820957796 class: ThermoData xyz_dict: coords: @@ -70,7 +70,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.62901142776715 + value: -6.090417473726626 class: ThermoData xyz_dict: coords: @@ -124,7 +124,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.593263209718991 + value: 7.613248215986044 class: ThermoData xyz_dict: coords: @@ -232,7 +232,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.112620175198964 + value: -3.4128947065695323 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..43f3525e12 100644 --- a/input/reference_sets/main/2-Methoxypropane.yml +++ b/input/reference_sets/main/2-Methoxypropane.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -60.44125855257434 + value: -60.613995819596205 class: ThermoData xyz_dict: coords: @@ -111,7 +111,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.08777303635349 + value: -59.96430392198261 class: ThermoData xyz_dict: coords: @@ -200,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.15431252425466 + value: -40.116400198769966 class: ThermoData xyz_dict: coords: @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.082904990590826 + value: -56.624595886658724 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-butanethiol.yml b/input/reference_sets/main/2-Methyl-1-butanethiol.yml index 138b0c3a9a..5cff0ae5f6 100644 --- a/input/reference_sets/main/2-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-butanethiol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.099086495428093 + value: -29.335410523204377 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.182443592628044 + value: -27.863949097489225 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.8927255621565471 + value: 0.9453328379714317 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.07696302689046 + value: -24.81584636927508 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-propanamine.yml b/input/reference_sets/main/2-Methyl-1-propanamine.yml index b0617e2bd7..b85f2604ed 100644 --- a/input/reference_sets/main/2-Methyl-1-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-1-propanamine.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.15241591241663 + value: -23.3018302407018 class: ThermoData xyz_dict: coords: @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.158468333270513 + value: -22.924723079036525 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.373669050384909 + value: -6.331545499133023 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.950253451955227 + value: -23.386017162655733 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-propanethiol.yml b/input/reference_sets/main/2-Methyl-1-propanethiol.yml index 6ee1c64346..26e2d15fac 100644 --- a/input/reference_sets/main/2-Methyl-1-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanethiol.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.461744161993227 + value: -24.640502702006394 class: ThermoData xyz_dict: coords: @@ -111,7 +111,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.37436087805354 + value: -23.292629564380075 class: ThermoData xyz_dict: coords: @@ -200,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.4359026761519853 + value: -0.39309475920138226 class: ThermoData xyz_dict: coords: @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.411063870864798 + value: -20.958880158468563 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-propanol.yml b/input/reference_sets/main/2-Methyl-1-propanol.yml index 5f17c53e8c..fb5c8bc749 100644 --- a/input/reference_sets/main/2-Methyl-1-propanol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanol.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -67.9772083840457 + value: -68.15237988648423 class: ThermoData xyz_dict: coords: @@ -111,7 +111,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -68.71137573342986 + value: -67.58411702406514 class: ThermoData xyz_dict: coords: @@ -200,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.245822869708434 + value: -41.20589220077661 class: ThermoData xyz_dict: coords: @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -62.40166211321461 + value: -62.9456971776362 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..555a26b1cf 100644 --- a/input/reference_sets/main/2-Methyl-12-propanediamine.yml +++ b/input/reference_sets/main/2-Methyl-12-propanediamine.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.508055098140268 + value: -20.657456631003406 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.899394145117032 + value: -20.530577249485344 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.8842309712761773 + value: -2.8295476277929286 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.420229939497275 + value: -21.814540793305905 class: ThermoData xyz_dict: coords: 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..1a54e4e6e8 100644 --- a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml +++ b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.572685753312783 + value: -30.811532550704523 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.518147416956452 + value: -29.20610087604721 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.3266570227490637 + value: -0.271462647944093 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.987102754729772 + value: -24.728538189650834 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..cf2c89dd46 100644 --- a/input/reference_sets/main/2-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-butanethiol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.09850568482194 + value: -32.33918799965221 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.08275716855546 + value: -30.778291556231824 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.0222989831928577 + value: -0.9663521242513203 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.723338979804826 + value: -26.466502438606575 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-propanamine.yml b/input/reference_sets/main/2-Methyl-2-propanamine.yml index f7f314d87f..3df741e87e 100644 --- a/input/reference_sets/main/2-Methyl-2-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-2-propanamine.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.389165442165726 + value: -28.54376387127362 class: ThermoData xyz_dict: coords: @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.33855169332652 + value: -28.11816899812389 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.720629548460467 + value: -9.673941775587107 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.181160194545903 + value: -27.622105405688284 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-propanethiol.yml b/input/reference_sets/main/2-Methyl-2-propanethiol.yml index e5214b66da..21c9f77ee0 100644 --- a/input/reference_sets/main/2-Methyl-2-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-propanethiol.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.611118187801292 + value: -27.794395429702693 class: ThermoData xyz_dict: coords: @@ -111,7 +111,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.44907643142162 + value: -26.380490896689196 class: ThermoData xyz_dict: coords: @@ -200,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.770826023730071 + value: -2.723847174902735 class: ThermoData xyz_dict: coords: @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.338762227699775 + value: -22.891062756931667 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml index 881b6e50b6..918a46f9e1 100644 --- a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml +++ b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 73.24545831951521 + value: 73.03670465189238 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 71.8743126607931 + value: 72.4994859738834 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 68.6151900447835 + value: 68.64112660093241 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 66.29099963025863 + value: 65.56744671145209 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methylpropanamide.yml b/input/reference_sets/main/2-Methylpropanamide.yml index 75bea6eef6..4973c38e53 100644 --- a/input/reference_sets/main/2-Methylpropanamide.yml +++ b/input/reference_sets/main/2-Methylpropanamide.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -66.95813908544989 + value: -67.19579866814776 class: ThermoData xyz_dict: coords: @@ -111,7 +111,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -68.13587532323754 + value: -67.06451238123311 class: ThermoData xyz_dict: coords: @@ -200,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -43.716549763939476 + value: -43.673104407971394 class: ThermoData xyz_dict: coords: @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -65.10737078044481 + value: -65.87903683350463 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..bb4a808825 100644 --- a/input/reference_sets/main/2-Methylthiophene.yml +++ b/input/reference_sets/main/2-Methylthiophene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.893105609393018 + value: 18.45700785310961 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.957604532584853 + value: 19.72936967919711 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 71.21931183003757 + value: 71.25714402819693 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.522091654000036 + value: 29.963953746135598 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Propanethiol.yml b/input/reference_sets/main/2-Propanethiol.yml index 9748d9f671..2af00b75e6 100644 --- a/input/reference_sets/main/2-Propanethiol.yml +++ b/input/reference_sets/main/2-Propanethiol.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.543779465620904 + value: -19.665063339112688 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.277268937135315 + value: -18.430217233080064 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.267247001607169 + value: -2.233576347935802 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.46641430415091 + value: -16.82318429318359 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..6356b841d5 100644 --- a/input/reference_sets/main/2-Propanol.yml +++ b/input/reference_sets/main/2-Propanol.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -65.32587126026299 + value: -65.44454385816665 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -65.90088352632905 + value: -65.01004538363767 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.17913646222723 + value: -45.147780911416625 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -60.89924070469103 + value: -61.25341411642157 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Propynylidyne.yml b/input/reference_sets/main/2-Propynylidyne.yml index bf0432a842..5b21cfa37a 100644 --- a/input/reference_sets/main/2-Propynylidyne.yml +++ b/input/reference_sets/main/2-Propynylidyne.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 172.78227177939243 + value: 172.44945639259248 class: ThermoData xyz_dict: coords: @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 172.309751637539 + value: 172.44155155187138 class: ThermoData xyz_dict: coords: @@ -114,7 +114,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 183.15980125321454 + value: 181.91330688799385 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml index 791b560969..5db7f01d62 100644 --- a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml +++ b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.32869329075659 + value: -32.56950715652732 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.33651011847547 + value: -31.03297796941496 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.8960348525853699 + value: -0.8397780074297365 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.2690040445388 + value: -27.012402388847843 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/23-Butanedione.yml b/input/reference_sets/main/23-Butanedione.yml index 2812709be4..5fb19527bf 100644 --- a/input/reference_sets/main/23-Butanedione.yml +++ b/input/reference_sets/main/23-Butanedione.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -78.39180033811486 + value: -78.72152326937251 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -79.117826698324 + value: -78.35419782744316 class: ThermoData xyz_dict: coords: @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -69.61510223380424 + value: -70.76800892906914 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/23-Dihydrothiophene.yml b/input/reference_sets/main/23-Dihydrothiophene.yml index 50bd164cff..5fb38a9d9b 100644 --- a/input/reference_sets/main/23-Dihydrothiophene.yml +++ b/input/reference_sets/main/23-Dihydrothiophene.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.380843398266983 + value: 18.071342431828647 class: ThermoData xyz_dict: coords: @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.4794541306651 + value: 19.21709880823371 class: ThermoData xyz_dict: coords: @@ -156,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.383457315918115 + value: 57.41477111420918 class: ThermoData xyz_dict: coords: @@ -294,7 +294,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.60096048635373 + value: 26.50940997728409 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..f21e627377 100644 --- a/input/reference_sets/main/23-Dimethylbutane.yml +++ b/input/reference_sets/main/23-Dimethylbutane.yml @@ -27,7 +27,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.92593193273361 + value: -42.197754642166196 class: ThermoData xyz_dict: coords: @@ -141,7 +141,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.76546052021123 + value: -41.21043832520737 class: ThermoData xyz_dict: coords: @@ -255,7 +255,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.32015033659511 + value: -10.265838912973305 class: ThermoData xyz_dict: coords: @@ -483,7 +483,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -37.06944673860054 + value: -37.93619423483969 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/25-Dihydrothiophene.yml b/input/reference_sets/main/25-Dihydrothiophene.yml index 2b01942390..7100a3cec1 100644 --- a/input/reference_sets/main/25-Dihydrothiophene.yml +++ b/input/reference_sets/main/25-Dihydrothiophene.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.994974329154818 + value: 18.68742504155494 class: ThermoData xyz_dict: coords: @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.99850509673192 + value: 19.736512295564484 class: ThermoData xyz_dict: coords: @@ -156,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.24159330459143 + value: 58.27196182958535 class: ThermoData xyz_dict: coords: @@ -294,7 +294,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.945035474391617 + value: 26.855479400577956 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml index 189cf1f641..b6b4de5914 100644 --- a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml +++ b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.163919684729684 + value: -24.486930134526673 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.74316848095929 + value: -22.583062391346683 class: ThermoData xyz_dict: coords: @@ -222,7 +222,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.890867174780947 + value: 24.94397633191019 class: ThermoData xyz_dict: coords: @@ -420,7 +420,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.069006819478894 + value: -13.142501459687022 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methyl-1-butanethiol.yml b/input/reference_sets/main/3-Methyl-1-butanethiol.yml index 5fd24ba318..fd51b255fb 100644 --- a/input/reference_sets/main/3-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-1-butanethiol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.164390067880163 + value: -29.400535265200425 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.22648169303863 + value: -27.90783229607653 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.2151533014589821 + value: 1.2675132323350506 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.168138929365348 + value: -24.90686800530259 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methyl-2-butanethiol.yml b/input/reference_sets/main/3-Methyl-2-butanethiol.yml index 29f7540bab..e56bbec396 100644 --- a/input/reference_sets/main/3-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-2-butanethiol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.831707930270383 + value: -31.07040644331132 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.855551963807052 + value: -29.545326993419735 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.5305875291263245 + value: -0.4762331269786527 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.16135392444493 + value: -25.902541717092475 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..c4fe3fcc6a 100644 --- a/input/reference_sets/main/3-Methyl-2-butanone.yml +++ b/input/reference_sets/main/3-Methyl-2-butanone.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -62.67610615170094 + value: -62.97526055233525 class: ThermoData xyz_dict: coords: @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -63.473306921912666 + value: -62.31498362975777 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.349602809861775 + value: -30.305327997633693 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.13276736201977 + value: -57.14095172207263 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methylenepentane.yml b/input/reference_sets/main/3-Methylenepentane.yml index c85eb8fa1d..c931f52bd0 100644 --- a/input/reference_sets/main/3-Methylenepentane.yml +++ b/input/reference_sets/main/3-Methylenepentane.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.883625373914258 + value: -13.220857742666086 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.784923486155563 + value: -12.421315158528333 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.99181368367319 + value: 25.04086173114559 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.694443501133606 + value: -6.832908754137031 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methylisoxazole.yml b/input/reference_sets/main/3-Methylisoxazole.yml index e4b44dc733..1a5777cfb6 100644 --- a/input/reference_sets/main/3-Methylisoxazole.yml +++ b/input/reference_sets/main/3-Methylisoxazole.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.965102290241536 + value: 9.597389506064879 class: ThermoData xyz_dict: coords: @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.895961964045432 + value: 9.601129814739405 class: ThermoData xyz_dict: coords: @@ -156,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.5915456842694 + value: 40.62344300222198 class: ThermoData xyz_dict: coords: @@ -294,7 +294,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.396975516356022 + value: 15.08229870921769 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methylthiophene.yml b/input/reference_sets/main/3-Methylthiophene.yml index 2980a9ffc9..9213db69b3 100644 --- a/input/reference_sets/main/3-Methylthiophene.yml +++ b/input/reference_sets/main/3-Methylthiophene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.875910166789634 + value: 18.438918696694707 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.925332941460084 + value: 19.69655614055067 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 71.38896474421072 + value: 71.4272350942439 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.367749936198162 + value: 29.808685425522583 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..90213dd298 100644 --- a/input/reference_sets/main/34-Dihydro-2H-pyran.yml +++ b/input/reference_sets/main/34-Dihydro-2H-pyran.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.861001795670223 + value: -28.224640347218706 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.86623250056607 + value: -27.85273600323575 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.96400048522478 + value: 12.001542244901394 class: ThermoData xyz_dict: coords: @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.988466706008982 + value: -20.267602201086675 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..855989e836 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.27863266612565 + value: -45.67645093418247 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -46.12194968599102 + value: -45.53045569672215 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.838367756223294 + value: -6.805667837189884 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -35.95347302361506 + value: -37.3805791128061 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..044a334c45 100644 --- a/input/reference_sets/main/4-Methylthiazole.yml +++ b/input/reference_sets/main/4-Methylthiazole.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.791073083828746 + value: 25.419063585410772 class: ThermoData xyz_dict: coords: @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.80912499953999 + value: 26.485611482373095 class: ThermoData xyz_dict: coords: @@ -156,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 63.900052650557974 + value: 63.93543639758024 class: ThermoData xyz_dict: coords: @@ -294,7 +294,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.406396155782645 + value: 33.0875050116975 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/4-Thiazolecarbonitrile.yml b/input/reference_sets/main/4-Thiazolecarbonitrile.yml index 3e1a2ea0b5..5647484a16 100644 --- a/input/reference_sets/main/4-Thiazolecarbonitrile.yml +++ b/input/reference_sets/main/4-Thiazolecarbonitrile.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 70.52982921368512 + value: 70.02809529152786 class: ThermoData xyz_dict: coords: @@ -75,7 +75,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 70.45912646150477 + value: 70.88658731139726 class: ThermoData xyz_dict: coords: @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 115.47008141044036 + value: 115.50489669875253 class: ThermoData xyz_dict: coords: @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 83.19363212309173 + value: 81.37307218390572 class: ThermoData xyz_dict: coords: 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..6c0df8dea9 100644 --- a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml +++ b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.872041913491294 + value: -30.16859477459997 class: ThermoData xyz_dict: coords: @@ -99,7 +99,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.94230356326448 + value: -30.034616461796933 class: ThermoData xyz_dict: coords: @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.1547419429823824 + value: -2.121873392358668 class: ThermoData xyz_dict: coords: @@ -336,7 +336,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.2647135463549 + value: -26.30170277419965 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..d5bec58b4d 100644 --- a/input/reference_sets/main/5-Methylisoxazole.yml +++ b/input/reference_sets/main/5-Methylisoxazole.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.089096720520503 + value: 8.722200299085651 class: ThermoData xyz_dict: coords: @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.016964361733564 + value: 8.722447140581732 class: ThermoData xyz_dict: coords: @@ -156,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 39.60462654376908 + value: 39.635757824316 class: ThermoData xyz_dict: coords: @@ -294,7 +294,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.341038074002034 + value: 14.027240679267699 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetaldehyde.yml b/input/reference_sets/main/Acetaldehyde.yml index 98850c1ec8..caf17e57b0 100644 --- a/input/reference_sets/main/Acetaldehyde.yml +++ b/input/reference_sets/main/Acetaldehyde.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -39.73640522273907 + value: -39.859249944186644 class: ThermoData xyz_dict: coords: @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.008261656356645 + value: -39.546754026891094 class: ThermoData xyz_dict: coords: @@ -112,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.867256693606674 + value: -26.85466211951085 class: ThermoData xyz_dict: coords: @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -35.99721446213092 + value: -36.42844645367247 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetaldoxime.yml b/input/reference_sets/main/Acetaldoxime.yml index a1464a9261..9f3786b5e1 100644 --- a/input/reference_sets/main/Acetaldoxime.yml +++ b/input/reference_sets/main/Acetaldoxime.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.447541791341039 + value: -4.568696815688657 class: ThermoData xyz_dict: coords: @@ -75,7 +75,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.035641610637444 + value: -4.436583943754806 class: ThermoData xyz_dict: coords: @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.192759521191462 + value: 5.2167279538740186 class: ThermoData xyz_dict: coords: @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.417105473892176 + value: -2.8052800636973907 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetic acid.yml b/input/reference_sets/main/Acetic acid.yml index 0bb41ddf6e..9ab38998a6 100644 --- a/input/reference_sets/main/Acetic acid.yml +++ b/input/reference_sets/main/Acetic acid.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -102.92460503543128 + value: -103.06996980174767 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -103.44667393073114 + value: -102.93656668197234 class: ThermoData xyz_dict: coords: @@ -177,7 +177,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -97.63015569309134 + value: -98.12520897273686 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetone.yml b/input/reference_sets/main/Acetone.yml index 5fe32b5218..8c621ba55e 100644 --- a/input/reference_sets/main/Acetone.yml +++ b/input/reference_sets/main/Acetone.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -51.71036356177652 + value: -51.89280570378605 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -52.21730314531466 + value: -51.52520463151637 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.34107286723847 + value: -32.317383336063074 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -47.57921091450151 + value: -48.20359989690561 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetonyl.yml b/input/reference_sets/main/Acetonyl.yml index 679e32526a..c463e1b343 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='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: -8.102773198289038 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3503377977 + - -0.360892956 + - -3.34865e-05 + - - -0.0829037713 + - 0.1201564657 + - -0.0001138942 + - - -0.3559311225 + - 1.3150885279 + - -4.4097e-06 + - - -1.1317653671 + - -0.8617892079 + - 4.0041e-06 + - - 2.0209505486 + - 0.495179887 + - -0.0044087048 + - - 1.5453517595 + - -0.9815741948 + - -0.877379942 + - - 1.5472218353 + - -0.9735430935 + - 0.8825705882 + - - -2.158616311 + - -0.5215130243 + - 0.0003460461 + - - -0.9214708089 + - -1.9241036081 + - -0.0002324498 + 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: @@ -70,6 +129,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.933741580371789 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3503377977 + - -0.360892956 + - -3.34865e-05 + - - -0.0829037713 + - 0.1201564657 + - -0.0001138942 + - - -0.3559311225 + - 1.3150885279 + - -4.4097e-06 + - - -1.1317653671 + - -0.8617892079 + - 4.0041e-06 + - - 2.0209505486 + - 0.495179887 + - -0.0044087048 + - - 1.5453517595 + - -0.9815741948 + - -0.877379942 + - - 1.5472218353 + - -0.9735430935 + - 0.8825705882 + - - -2.158616311 + - -0.5215130243 + - 0.0003460461 + - - -0.9214708089 + - -1.9241036081 + - -0.0002324498 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index 0b6ee4a0fb..d40f654674 100644 --- a/input/reference_sets/main/Acetyl chloride.yml +++ b/input/reference_sets/main/Acetyl chloride.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -58.597679080164845 + value: -58.76862577209026 class: ThermoData xyz_dict: coords: @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -58.45503616132602 + value: -58.06961799603548 class: ThermoData xyz_dict: coords: @@ -112,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.844313652837876 + value: -45.82473585320246 class: ThermoData xyz_dict: coords: @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -54.2080231043868 + value: -54.80252127370434 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index 9739ce78d5..90c270d813 100644 --- a/input/reference_sets/main/Acetyl.yml +++ b/input/reference_sets/main/Acetyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.6701324613160056 + value: -2.826808022590428 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.875769008542644 + value: -2.5167385747833264 class: ThermoData xyz_dict: coords: @@ -102,7 +102,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.0108576084705 + value: 12.021572917886413 class: ThermoData xyz_dict: coords: @@ -190,7 +190,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.8890074015400281 + value: 0.32107640344616856 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetylene.yml b/input/reference_sets/main/Acetylene.yml index 187cf8300c..673ef6f38d 100644 --- a/input/reference_sets/main/Acetylene.yml +++ b/input/reference_sets/main/Acetylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.450668696434924 + value: 55.27354554488152 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.04855611326993 + value: 55.27060321255672 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 77.03144399357294 + value: 77.04193560288631 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 63.391607215203976 + value: 62.74094245511086 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Adamantane.yml b/input/reference_sets/main/Adamantane.yml index 8e54b13fb1..5387a3053e 100644 --- a/input/reference_sets/main/Adamantane.yml +++ b/input/reference_sets/main/Adamantane.yml @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.80292185596729 + value: -33.5022934322633 class: ThermoData xyz_dict: coords: @@ -177,7 +177,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.58373702504003 + value: -32.573945763848165 class: ThermoData xyz_dict: coords: @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.35229085562208 + value: 54.427169816502726 class: ThermoData xyz_dict: coords: @@ -609,7 +609,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.608516281181238 + value: -19.056203073984125 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Allene.yml b/input/reference_sets/main/Allene.yml index 3f7df80434..58d3be9790 100644 --- a/input/reference_sets/main/Allene.yml +++ b/input/reference_sets/main/Allene.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 46.27372591178549 + value: 46.04254754423743 class: ThermoData xyz_dict: coords: @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.74322322198619 + value: 46.20144310130003 class: ThermoData xyz_dict: coords: @@ -112,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 67.7049443838154 + value: 67.72116239904929 class: ThermoData xyz_dict: coords: @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 51.70103795321712 + value: 50.86270972340317 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index 7b99c34db6..660dee8a1c 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.57365097808852 + value: 40.374359115871506 class: ThermoData xyz_dict: coords: @@ -70,7 +70,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.07473674238073 + value: 40.619917566799494 class: ThermoData xyz_dict: coords: @@ -124,7 +124,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.055965194755224 + value: 58.07581753370925 class: ThermoData xyz_dict: coords: @@ -232,7 +232,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.07389505392339 + value: 43.370724141397076 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index b4d85ada54..408e40cf9d 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.7696785632623 + value: 44.820116568077346 class: ThermoData xyz_dict: coords: @@ -40,7 +40,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.44491671858235 + value: 44.608674061242624 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 39.890216195925106 + value: 39.890417157667365 class: ThermoData xyz_dict: coords: @@ -127,7 +127,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.21682263535917 + value: 42.41184454960997 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index c46c0d9437..c2e53e21f0 100644 --- a/input/reference_sets/main/Aminomethyl.yml +++ b/input/reference_sets/main/Aminomethyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.45399314147498 + value: 36.44389383613887 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.82876491352367 + value: 36.2442216112306 class: ThermoData xyz_dict: coords: @@ -102,7 +102,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.63156627915134 + value: 34.64244595797153 class: ThermoData xyz_dict: coords: @@ -190,7 +190,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.41446986151463 + value: 32.41560629261007 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index ff344e50e5..dd326b75c6 100644 --- a/input/reference_sets/main/Aminomethylium.yml +++ b/input/reference_sets/main/Aminomethylium.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 179.67411767915362 + value: 179.67154495732512 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 179.7831549349685 + value: 180.2435266551937 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 174.20668706197964 + value: 174.21256326880842 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 176.823515627045 + value: 176.8318757497119 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index 5ffb919359..ed8fcdb458 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.041983815914326 + value: -9.9567831428926 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.473206568249292 + value: -10.17973715688471 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.662805618557224 + value: -13.66167284848641 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.618748614414896 + value: -12.285827419844315 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index 52a4805748..16b29fbf45 100644 --- a/input/reference_sets/main/Ammonium.yml +++ b/input/reference_sets/main/Ammonium.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 151.54775313420126 + value: 151.6696534257224 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 151.68653884630166 + value: 152.1112088869441 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 136.77193548572762 + value: 136.77296436977372 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 146.25274416672198 + value: 146.72559490697245 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index aa83a02123..84b7ea900f 100644 --- a/input/reference_sets/main/Aniline.yml +++ b/input/reference_sets/main/Aniline.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.435702344029565 + value: 21.899086568490187 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.54449355009722 + value: 21.501411578487858 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 76.27294976400981 + value: 76.31928008903195 class: ThermoData xyz_dict: coords: @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.05563614738346 + value: 30.139943200539125 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index 8d61907bb0..f671e9d972 100644 --- a/input/reference_sets/main/Anisole.yml +++ b/input/reference_sets/main/Anisole.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.035002843557944 + value: -16.65218899339002 class: ThermoData xyz_dict: coords: @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.67558251459598 + value: -16.588841268751494 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 47.196397574114094 + value: 47.24673225603192 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.7927853828216854 + value: -3.004819986709306 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index de9f3629ed..e40bdf6b8a 100644 --- a/input/reference_sets/main/Azanide.yml +++ b/input/reference_sets/main/Azanide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.97879697586686 + value: 29.029226871549415 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.42008346894539 + value: 27.577895710273417 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 65.4016661921462 + value: 65.40185869115541 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 39.22666399965644 + value: 39.421617440227756 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index 591e5a7eeb..4575f6a774 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.20375111986288 + value: -8.887049086583266 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.77276814573113 + value: -8.87989560710471 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 60.942240933022 + value: 60.98698910969027 class: ThermoData xyz_dict: coords: @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.673332131450426 + value: 7.1884650370297525 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzene.yml b/input/reference_sets/main/Benzene.yml index c654182c25..f04cff4da3 100644 --- a/input/reference_sets/main/Benzene.yml +++ b/input/reference_sets/main/Benzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.667376421991285 + value: 20.130533602457156 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 19.222436218528834 + value: 20.047272242004144 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 77.50196860250612 + value: 77.53558823360575 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.62883290997585 + value: 31.671396203557983 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzenethiol.yml b/input/reference_sets/main/Benzenethiol.yml index eab156b5c7..f1285a0f6f 100644 --- a/input/reference_sets/main/Benzenethiol.yml +++ b/input/reference_sets/main/Benzenethiol.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.512422311440833 + value: 25.951067784006877 class: ThermoData xyz_dict: coords: @@ -99,7 +99,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.947968711939993 + value: 26.757682854000254 class: ThermoData xyz_dict: coords: @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 89.2200114504477 + value: 89.26300083905357 class: ThermoData xyz_dict: coords: @@ -336,7 +336,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 41.35560062933186 + value: 39.33221342131121 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzyl.yml b/input/reference_sets/main/Benzyl.yml index 980ec3fb39..f9b9651be1 100644 --- a/input/reference_sets/main/Benzyl.yml +++ b/input/reference_sets/main/Benzyl.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 51.12173289254703 + value: 50.48751046219394 class: ThermoData xyz_dict: coords: @@ -106,7 +106,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 49.537085884505444 + value: 50.471548518675576 class: ThermoData xyz_dict: coords: @@ -190,7 +190,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 114.10934196542748 + value: 114.15566478453785 class: ThermoData xyz_dict: coords: @@ -358,7 +358,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 65.07585607993697 + value: 62.79238580580458 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index 7b9ecd7d02..a96904ff63 100644 --- a/input/reference_sets/main/Benzylide.yml +++ b/input/reference_sets/main/Benzylide.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.015640303502867 + value: 30.377834534339208 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.698903797671246 + value: 29.605719900894734 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 104.31672513847427 + value: 104.36600757016292 class: ThermoData xyz_dict: coords: @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.59423794178168 + value: 46.29920743147865 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..5d5c859cc3 100644 --- a/input/reference_sets/main/Bicyclo1.1.0butane.yml +++ b/input/reference_sets/main/Bicyclo1.1.0butane.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.377334669248796 + value: 54.09185037415683 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 53.40382956327593 + value: 54.12344540245256 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 83.91109125111892 + value: 83.93362317308173 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.379630721765785 + value: 56.353431039070635 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..197d214e17 100644 --- a/input/reference_sets/main/Bromine monochloride.yml +++ b/input/reference_sets/main/Bromine monochloride.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.9051058881001293 + value: 0.9085038458849495 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.974574897437383 + value: 1.9264490993242105 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..2fd5128b86 100644 --- a/input/reference_sets/main/Bromine monofluoride.yml +++ b/input/reference_sets/main/Bromine monofluoride.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.997614221473473 + value: -17.994985489713685 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.799098415787892 + value: -17.340800222809083 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromine monoxide.yml b/input/reference_sets/main/Bromine monoxide.yml index a62b5a7557..b6549e0ba9 100644 --- a/input/reference_sets/main/Bromine monoxide.yml +++ b/input/reference_sets/main/Bromine monoxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.991393470789408 + value: 26.99376426328769 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.797793975160143 + value: 29.711859469420155 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromodifluoromethane.yml b/input/reference_sets/main/Bromodifluoromethane.yml index 8cc42da99c..9d62964802 100644 --- a/input/reference_sets/main/Bromodifluoromethane.yml +++ b/input/reference_sets/main/Bromodifluoromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -95.92442669026045 + value: -95.90949158764026 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -104.95496484454014 + value: -106.34159820722664 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromotrichloromethane.yml b/input/reference_sets/main/Bromotrichloromethane.yml index 2d830ac303..c97112e60b 100644 --- a/input/reference_sets/main/Bromotrichloromethane.yml +++ b/input/reference_sets/main/Bromotrichloromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.20271439112795167 + value: 0.22845670604555768 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.746273008544483 + value: -7.310750201182528 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromotrifluoromethane.yml b/input/reference_sets/main/Bromotrifluoromethane.yml index df57568a52..8374d16d1b 100644 --- a/input/reference_sets/main/Bromotrifluoromethane.yml +++ b/input/reference_sets/main/Bromotrifluoromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -147.59988515461748 + value: -147.57879542919838 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -159.92853728673973 + value: -161.97256318872982 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index 585ff41b05..6376b81c13 100644 --- a/input/reference_sets/main/Butanamide.yml +++ b/input/reference_sets/main/Butanamide.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -65.95762531708188 + value: -66.19354172283677 class: ThermoData xyz_dict: coords: @@ -111,7 +111,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -67.15839533873495 + value: -66.08102137403576 class: ThermoData xyz_dict: coords: @@ -200,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -43.26153781741539 + value: -43.21963666980139 class: ThermoData xyz_dict: coords: @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -64.55366243690831 + value: -65.32362676378196 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index 696dca5458..43a6054a49 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -94.20787283946292 + value: -94.36251803787775 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -94.38306593497506 + value: -94.28758902673616 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -80.81923914646394 + value: -80.81333311570468 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -88.72556027193083 + value: -89.30279373311679 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..c30ca4cd34 100644 --- a/input/reference_sets/main/Carbon disulfide.yml +++ b/input/reference_sets/main/Carbon disulfide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.015641199899658 + value: 25.860241906886152 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.811553691673446 + value: 26.857137260721284 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.9416401804242 + value: 36.94786683086404 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.362791862788654 + value: 33.784615790476344 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index 64cacbdcc3..684631ad75 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.63104027313254 + value: -27.764918690287672 class: ThermoData xyz_dict: coords: @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.09994272363617 + value: -27.056367483196905 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.940166294262245 + value: -7.940140313792048 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.931324938303064 + value: -19.446508639316114 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index 704b40cbfa..d1a939084e 100644 --- a/input/reference_sets/main/Carbonic acid.yml +++ b/input/reference_sets/main/Carbonic acid.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -146.44390969166088 + value: -146.5537307061581 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -147.00416468268693 + value: -146.67956439361785 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -126.38765738710106 + value: -126.37047336220121 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -139.83313341002486 + value: -140.20042356663788 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index c58369abbb..e61ad5fc50 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.506812788565895 + value: -34.66427430698386 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.08905198110777 + value: -34.01736791747983 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.37059596808116 + value: -22.36244892325301 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.450195317691055 + value: -29.03033041606263 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index 194d22b15f..cebbdfdb5a 100644 --- a/input/reference_sets/main/Chlorine fluoride.yml +++ b/input/reference_sets/main/Chlorine fluoride.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.964591912435631 + value: -14.09903089412691 class: ThermoData xyz_dict: coords: @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.70136176079101 + value: -13.687437713186473 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.80842132413774 + value: -16.806288986059204 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.360484120133384 + value: -14.890106687508542 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..7fa5e13fe1 100644 --- a/input/reference_sets/main/Chlorine monoxide.yml +++ b/input/reference_sets/main/Chlorine monoxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.72408113151653 + value: 24.70350324912078 class: ThermoData xyz_dict: coords: @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.65016889224808 + value: 24.66613094127954 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.601621607214387 + value: 22.60347261567074 class: ThermoData xyz_dict: coords: @@ -106,7 +106,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.489023952710138 + value: 24.415034025491103 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloro hypochlorite.yml b/input/reference_sets/main/Chloro hypochlorite.yml index aadce322a7..257d2319a3 100644 --- a/input/reference_sets/main/Chloro hypochlorite.yml +++ b/input/reference_sets/main/Chloro hypochlorite.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.692049861134905 + value: 17.659819331272 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.100443523151792 + value: 18.125944720174186 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.32939827471662 + value: 13.338457492868335 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.699697434057107 + value: 21.602014468575828 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroacetylene.yml b/input/reference_sets/main/Chloroacetylene.yml index d9c9d6a3a8..65549dcc6d 100644 --- a/input/reference_sets/main/Chloroacetylene.yml +++ b/input/reference_sets/main/Chloroacetylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.123540083325054 + value: 53.90430739895986 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.234680539340076 + value: 54.38180724114772 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 76.28544348371797 + value: 76.29687942834875 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 61.838812394880776 + value: 61.03062216471042 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index 423f7d9bfc..e0e5b3ae56 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.48982952330547 + value: -27.570661109035573 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.48707232526531 + value: -26.932593543248437 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.11770729250139 + value: -20.10079223808262 class: ThermoData xyz_dict: coords: @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.283212117186558 + value: -26.540152930494674 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index 82c209ae34..bb6dd4fbe9 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.20461003891994 + value: -26.320795072260815 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.300042177043828 + value: -25.147512756566233 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.75363178678948 + value: -17.735047611169996 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.30144944031367 + value: -22.69060926393682 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index 3fb0d17945..23a94f3599 100644 --- a/input/reference_sets/main/Chloroformyl.yml +++ b/input/reference_sets/main/Chloroformyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.8165445815914385 + value: -5.961848755725997 class: ThermoData xyz_dict: coords: @@ -40,7 +40,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.380839817648333 + value: -5.329550257861788 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.876166846005578 + value: 1.882508171194058 class: ThermoData xyz_dict: coords: @@ -127,7 +127,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.6334892948238322 + value: -2.1710360570754563 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index d7cbb66690..608eefc306 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.39332716601452 + value: -20.414561765930237 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.265309774097624 + value: -19.947140971732257 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.084433466582503 + value: -19.078726018207 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.127759308235287 + value: -20.19148681888624 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index a279e2f4a2..27e18cb865 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.918959170866707 + value: 26.860269342055542 class: ThermoData xyz_dict: coords: @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.017118860842917 + value: 27.206238864943842 class: ThermoData xyz_dict: coords: @@ -114,7 +114,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.705118987006006 + value: 26.501669125737955 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index 1178872c4a..0c387ad1e8 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 75.24934611977733 + value: 75.1590446468665 class: ThermoData xyz_dict: coords: @@ -40,7 +40,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 75.5741557807094 + value: 75.66877734206675 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 83.0725983335209 + value: 83.07540862755445 class: ThermoData xyz_dict: coords: @@ -127,7 +127,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 79.55064673553338 + value: 79.21142664707031 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorooxy hypochlorite.yml b/input/reference_sets/main/Chlorooxy hypochlorite.yml index b464c817e5..12a364f50e 100644 --- a/input/reference_sets/main/Chlorooxy hypochlorite.yml +++ b/input/reference_sets/main/Chlorooxy hypochlorite.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.58965347839098 + value: 30.534489040219487 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.116150082504433 + value: 31.16125803632873 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.242896615212128 + value: 13.258467376663713 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.05674637615533 + value: 35.8959137554011 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index 102cc6ca8c..24e9bab0e2 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -172.1472600263279 + value: -172.67836741523408 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -171.71807677033993 + value: -171.61136476434953 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -161.30755261238437 + value: -161.2864381269905 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -172.77495371590396 + value: -174.80696748386663 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index a3b5a6289a..1d196188e4 100644 --- a/input/reference_sets/main/Cyanato.yml +++ b/input/reference_sets/main/Cyanato.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.844373107859298 + value: 30.68119685941626 class: ThermoData xyz_dict: coords: @@ -40,7 +40,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.5351366599644 + value: 30.61533661139683 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.41634037925746 + value: 34.42329139848944 class: ThermoData xyz_dict: coords: @@ -127,7 +127,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.551826844000765 + value: 30.9459391260523 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..90b5bcaa78 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.8009776580324317 + value: -2.929588995195476 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.321703902280895 + value: -3.1434957013727285 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.17101682533384 + value: 9.179274369629333 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.7582450915782721 + value: 1.289726035881346 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..3bbee0ab5b 100644 --- a/input/reference_sets/main/Cyanic fluoride.yml +++ b/input/reference_sets/main/Cyanic fluoride.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.6589069349738057 + value: 1.3850289111543077 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.2926439624764583 + value: 1.3671437706067466 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.297404726793971 + value: 9.301803597939374 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.6491330131753537 + value: 2.5902713376255115 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index d3ce4b3796..f9b4ac3bcd 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.53786024944526 + value: 16.39672860790854 class: ThermoData xyz_dict: coords: @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.9166769619576 + value: 15.958968945345099 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.84127631467296 + value: 48.84131001317325 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.205888347215936 + value: 22.66280732508889 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..1db4a94e86 100644 --- a/input/reference_sets/main/Cyanogen chloride.yml +++ b/input/reference_sets/main/Cyanogen chloride.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.465357256684506 + value: 31.313519987068695 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.795177612280828 + value: 31.857777410173714 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.22858574052863 + value: 40.23431406028583 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.855932655989854 + value: 35.290024847667695 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanogen.yml b/input/reference_sets/main/Cyanogen.yml index d933f4f227..a38a40d626 100644 --- a/input/reference_sets/main/Cyanogen.yml +++ b/input/reference_sets/main/Cyanogen.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 74.33904077655139 + value: 74.04389027453632 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 73.76631644382114 + value: 73.88633787867275 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 92.25172150612535 + value: 92.26288308668856 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 83.32123108908772 + value: 82.22223152531038 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index 1d50e48d06..51e9a98566 100644 --- a/input/reference_sets/main/Cyclobutane.yml +++ b/input/reference_sets/main/Cyclobutane.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.509408095980032 + value: 6.293584301480983 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.8071862281646585 + value: 6.7325839098869285 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.50618357582161 + value: 31.531041545626273 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.080558123010317 + value: 8.330421032384907 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index 392f1cb81d..c855380996 100644 --- a/input/reference_sets/main/Cyclobutene.yml +++ b/input/reference_sets/main/Cyclobutene.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 38.87814797183097 + value: 38.59338065067307 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 38.11414920662461 + value: 38.83438623264942 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 70.55745875613813 + value: 70.57947085550278 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.74278423974921 + value: 43.71731665771815 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclobutylamine.yml b/input/reference_sets/main/Cyclobutylamine.yml index 9b3b70c737..1e4415a9dc 100644 --- a/input/reference_sets/main/Cyclobutylamine.yml +++ b/input/reference_sets/main/Cyclobutylamine.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.422555001217065 + value: 10.208223086218904 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.28076365835436 + value: 10.339944446553607 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.025928177648005 + value: 35.06193910849967 class: ThermoData xyz_dict: coords: @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.147613563373184 + value: 10.440337549066824 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index 2b8d67a647..00209d4390 100644 --- a/input/reference_sets/main/Cyclohexane.yml +++ b/input/reference_sets/main/Cyclohexane.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.419296496214752 + value: -29.752525630756768 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.420844231477545 + value: -29.01085859703334 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.324196663253701 + value: 10.36938889489889 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.712419178457946 + value: -24.846725985303475 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index 0931524bbb..5195c179c9 100644 --- a/input/reference_sets/main/Cyclohexanone.yml +++ b/input/reference_sets/main/Cyclohexanone.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -54.74912394021075 + value: -55.171053238361615 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.85716568758956 + value: -54.61214519287027 class: ThermoData xyz_dict: coords: @@ -222,7 +222,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.177925251890391 + value: -7.1308327220456125 class: ThermoData xyz_dict: coords: @@ -420,7 +420,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.887544991771065 + value: -47.358482423969306 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index dcd37e0945..386773f8b6 100644 --- a/input/reference_sets/main/Cyclopentadiene.yml +++ b/input/reference_sets/main/Cyclopentadiene.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.69533353130097 + value: 32.28339069154382 class: ThermoData xyz_dict: coords: @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.705683144404276 + value: 32.47110600399204 class: ThermoData xyz_dict: coords: @@ -156,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 79.49269633107332 + value: 79.52218692639194 class: ThermoData xyz_dict: coords: @@ -294,7 +294,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.34396859105278 + value: 41.851800992629805 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentanamine.yml b/input/reference_sets/main/Cyclopentanamine.yml index 1c7a8afe5c..c3f44fc3d7 100644 --- a/input/reference_sets/main/Cyclopentanamine.yml +++ b/input/reference_sets/main/Cyclopentanamine.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.019753943982485 + value: -13.289269477000968 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.281121193910087 + value: -12.970349869768906 class: ThermoData xyz_dict: coords: @@ -222,7 +222,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.928536395857375 + value: 20.972286983477016 class: ThermoData xyz_dict: coords: @@ -420,7 +420,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.993179571791439 + value: -10.88907085212384 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentane.yml b/input/reference_sets/main/Cyclopentane.yml index 8c2a3546b5..e77e398ae7 100644 --- a/input/reference_sets/main/Cyclopentane.yml +++ b/input/reference_sets/main/Cyclopentane.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='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: -19.041441448876505 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1428829358 + - 0.6096578893 + - -0.0599394274 + - - -0.2603995722 + - 1.2653258686 + - -0.0809706542 + - - -1.2562539989 + - 0.1321339476 + - 0.2114452196 + - - -0.5350537047 + - -1.1273758866 + - -0.2647468588 + - - 0.9031839637 + - -0.8892755265 + - 0.1940524706 + - - 1.7896825717 + - 1.0472250624 + - 0.7018382214 + - - 1.6452725158 + - 0.759577279 + - -1.0176399355 + - - -0.4608183247 + - 1.6946907835 + - -1.0650385858 + - - -0.3471564165 + - 2.080510275 + - 0.6387235631 + - - -2.2237610462 + - 0.2862615638 + - -0.2693501178 + - - -1.4385270211 + - 0.058681708 + - 1.2880106822 + - - -0.9660702473 + - -2.0482606704 + - 0.1323491012 + - - -0.5747451777 + - -1.1899796851 + - -1.357392715 + - - 1.6291267835 + - -1.5258566786 + - -0.3142761343 + - - 0.98083862 + - -1.105647392 + - 1.2637314214 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -194,6 +283,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.106587423153702 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1428829358 + - 0.6096578893 + - -0.0599394274 + - - -0.2603995722 + - 1.2653258686 + - -0.0809706542 + - - -1.2562539989 + - 0.1321339476 + - 0.2114452196 + - - -0.5350537047 + - -1.1273758866 + - -0.2647468588 + - - 0.9031839637 + - -0.8892755265 + - 0.1940524706 + - - 1.7896825717 + - 1.0472250624 + - 0.7018382214 + - - 1.6452725158 + - 0.759577279 + - -1.0176399355 + - - -0.4608183247 + - 1.6946907835 + - -1.0650385858 + - - -0.3471564165 + - 2.080510275 + - 0.6387235631 + - - -2.2237610462 + - 0.2862615638 + - -0.2693501178 + - - -1.4385270211 + - 0.058681708 + - 1.2880106822 + - - -0.9660702473 + - -2.0482606704 + - 0.1323491012 + - - -0.5747451777 + - -1.1899796851 + - -1.357392715 + - - 1.6291267835 + - -1.5258566786 + - -0.3142761343 + - - 0.98083862 + - -1.105647392 + - 1.2637314214 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index 4e58249158..2196d89164 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.95544068433957 + value: -13.253216086504024 class: ThermoData xyz_dict: coords: @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.055392665926 + value: -11.898450944786013 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.099421778681172 + value: 27.142633115492217 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.242668305837455 + value: -7.249275806354662 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentene.yml b/input/reference_sets/main/Cyclopentene.yml index b0c62fa9cc..311086f4ba 100644 --- a/input/reference_sets/main/Cyclopentene.yml +++ b/input/reference_sets/main/Cyclopentene.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.683346675143133 + value: 8.34191732728193 class: ThermoData xyz_dict: coords: @@ -99,7 +99,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.8148091637016455 + value: 8.786096333644437 class: ThermoData xyz_dict: coords: @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 49.0561125717331 + value: 49.08693434695841 class: ThermoData xyz_dict: coords: @@ -336,7 +336,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.318177277440046 + value: 15.102503602949394 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..3f5ba1b794 100644 --- a/input/reference_sets/main/Cycloprop-1-enyl.yml +++ b/input/reference_sets/main/Cycloprop-1-enyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 124.98491180183402 + value: 124.72089636498322 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 124.53434835215792 + value: 124.8914492221464 class: ThermoData xyz_dict: coords: @@ -102,7 +102,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 148.60187052682818 + value: 148.61484248179377 class: ThermoData xyz_dict: coords: @@ -190,7 +190,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 131.2275865142746 + value: 130.25738591243612 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index c67c782221..08b6c3d70d 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 116.62172031609533 + value: 116.3578007171885 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 115.89106633960442 + value: 116.24428381724799 class: ThermoData xyz_dict: coords: @@ -102,7 +102,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 140.10166489920033 + value: 140.11516368986858 class: ThermoData xyz_dict: coords: @@ -190,7 +190,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 120.235829302963 + value: 119.26161475638693 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index 3b4ac35c4a..e9b1eb36b6 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.461846794017767 + value: 13.302463994686404 class: ThermoData xyz_dict: coords: @@ -75,7 +75,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.753408689119517 + value: 13.43427678844647 class: ThermoData xyz_dict: coords: @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.71625225677829 + value: 30.732735114264237 class: ThermoData xyz_dict: coords: @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.28426714657838 + value: 13.724147446185532 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index e008703a10..0ea3aa5541 100644 --- a/input/reference_sets/main/Cyclopropanecarbonitrile.yml +++ b/input/reference_sets/main/Cyclopropanecarbonitrile.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.77788518169175 + value: 45.42903338306037 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.66476085624766 + value: 45.32745284259769 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 77.45811202655092 + value: 77.48527312460912 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 51.25347539112384 + value: 49.99872032350952 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index 9e86158646..28e34b563a 100644 --- a/input/reference_sets/main/Cyclopropene.yml +++ b/input/reference_sets/main/Cyclopropene.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 68.5313541385977 + value: 68.3031602141886 class: ThermoData xyz_dict: coords: @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 67.91400467692222 + value: 68.38368621102518 class: ThermoData xyz_dict: coords: @@ -112,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 91.27524586498336 + value: 91.28926237715078 class: ThermoData xyz_dict: coords: @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 72.82406377880181 + value: 71.98869982522866 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index bc6f02f11c..b5da5261c7 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 118.30127704460627 + value: 118.00681214730398 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 117.78690002853784 + value: 118.05849140690816 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 149.5400818755484 + value: 149.5487345457393 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 124.00959303820669 + value: 122.90166406859761 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index 3e27012699..78d4a2fe34 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 60.198739347224745 + value: 60.19037001102834 class: ThermoData xyz_dict: coords: @@ -40,7 +40,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 59.928971647807025 + value: 60.04434781359226 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 49.629270926909406 + value: 49.630193056863554 class: ThermoData xyz_dict: coords: @@ -127,7 +127,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.45780764533381 + value: 55.42945386921028 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index af601fbee8..3119fa11fd 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 247.32739790185332 + value: 247.31748814301804 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 247.94295807946006 + value: 248.0685584014981 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 240.34883632914585 + value: 240.3513578088925 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 246.85806680391997 + value: 246.82750647116936 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dibromine.yml b/input/reference_sets/main/Dibromine.yml index b709c64282..06f513c11d 100644 --- a/input/reference_sets/main/Dibromine.yml +++ b/input/reference_sets/main/Dibromine.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.064397447414653 + value: 4.067652500073644 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.532908010641957 + value: 4.473232189191605 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dibromophosgene.yml b/input/reference_sets/main/Dibromophosgene.yml index 5124e31a10..415bfe8d5d 100644 --- a/input/reference_sets/main/Dibromophosgene.yml +++ b/input/reference_sets/main/Dibromophosgene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.947165954826694 + value: -20.93220062206725 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.334584697010406 + value: -26.922018877377486 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index 5edb416bd3..06825346cd 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.014451326911147977 + value: 0.0025335258268591905 class: ThermoData xyz_dict: coords: @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.1382704625282193 + value: -0.13012800825824117 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.3452682321784095 + value: -1.3419636114215037 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.136962629607007 + value: -0.17317103692834623 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index 9b72f38bdd..934f0a232f 100644 --- a/input/reference_sets/main/Dichloroacetylene.yml +++ b/input/reference_sets/main/Dichloroacetylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.232617941059026 + value: 54.966202752548604 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.935773674604285 + value: 56.0149171734261 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 78.27375699849837 + value: 78.29054613493858 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 62.9368547974412 + value: 61.96634349108143 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index 05c5fffde7..995eb09e01 100644 --- a/input/reference_sets/main/Dichloromethane.yml +++ b/input/reference_sets/main/Dichloromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.851978917030632 + value: -23.919780154949404 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.391214110491063 + value: -23.14850997397003 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.299615979306036 + value: -19.288198133855364 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.23029901837291 + value: -22.455880024315533 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index 3f9f4d0e4b..18a96ef9d9 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.01864513914241 + value: 19.91427459328382 class: ThermoData xyz_dict: coords: @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.43777291354055 + value: 20.559039815903464 class: ThermoData xyz_dict: coords: @@ -80,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.036291521479654 + value: 25.047510386909106 class: ThermoData xyz_dict: coords: @@ -148,7 +148,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.40945922034719 + value: 20.044165010789456 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index ef743a63bb..64a3deb443 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.931788099965445 + value: 52.79503311132779 class: ThermoData xyz_dict: coords: @@ -40,7 +40,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 53.70340803951879 + value: 53.73154952254565 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 59.99914551247166 + value: 60.00754436337004 class: ThermoData xyz_dict: coords: @@ -127,7 +127,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.361150261175105 + value: 57.86012849335628 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index e1e009c7dc..a2c1fe5dae 100644 --- a/input/reference_sets/main/Diethyl sulfoxide.yml +++ b/input/reference_sets/main/Diethyl sulfoxide.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -49.85637306399633 + value: -50.05402725331758 class: ThermoData xyz_dict: coords: @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -49.27315472999937 + value: -48.149029532562224 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.56487049822273 + value: -12.517924409306094 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.75054921852731 + value: -42.35879096657439 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diethylhydroxylamine.yml b/input/reference_sets/main/Diethylhydroxylamine.yml index cd7ecd4e20..c42e54803c 100644 --- a/input/reference_sets/main/Diethylhydroxylamine.yml +++ b/input/reference_sets/main/Diethylhydroxylamine.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.602750017541492 + value: -28.772544309549698 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.634102866638173 + value: -28.374072245608268 class: ThermoData xyz_dict: coords: @@ -222,7 +222,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.431707643567549 + value: -11.38311216496373 class: ThermoData xyz_dict: coords: @@ -420,7 +420,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.71615115313862 + value: -27.213687520320445 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index 673eccba48..6b49a69741 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.7037812030852666 + value: 0.4467302423579861 class: ThermoData xyz_dict: coords: @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.6423018409407416 + value: 0.6624729037388452 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.002957678305598 + value: -5.001729541970344 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.2363169265407195 + value: -2.2594507091911638 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index 48a13d0f49..dd9c786011 100644 --- a/input/reference_sets/main/Difluorodichloromethane.yml +++ b/input/reference_sets/main/Difluorodichloromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -120.86317964808755 + value: -121.27276260138458 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -119.91443565284412 + value: -119.82606285889325 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -109.43944733031269 + value: -109.41644960576613 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -119.6014387909186 + value: -121.14129604845601 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index 964f44fa01..e910408106 100644 --- a/input/reference_sets/main/Difluorodioxidane.yml +++ b/input/reference_sets/main/Difluorodioxidane.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.635743638488975 + value: 9.334527529912679 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.751648872683823 + value: 9.814926084502641 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.73974686085861 + value: -14.72507479590364 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.064804592469853 + value: 7.91504748761921 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index ceba3dc0d8..a6252b7897 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -47.91624152698213 + value: -48.29615478710695 class: ThermoData xyz_dict: coords: @@ -40,7 +40,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -47.75969644145237 + value: -47.704182932215765 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -37.60481033480398 + value: -37.60021817158959 class: ThermoData xyz_dict: coords: @@ -127,7 +127,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -46.61549006434637 + value: -48.10144552409152 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorophosgene.yml b/input/reference_sets/main/Difluorophosgene.yml index 17ad5c9f38..c1630e7b55 100644 --- a/input/reference_sets/main/Difluorophosgene.yml +++ b/input/reference_sets/main/Difluorophosgene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -145.9909751290948 + value: -146.39199999187795 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -146.16479595745488 + value: -146.05389447874242 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -135.3899827579287 + value: -135.37955343256164 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -145.15734048904918 + value: -146.70562860457304 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml index 0407250ced..816a3f72ae 100644 --- a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.241109201071964 + value: -42.57154592652389 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.082901864200345 + value: -41.3059160008781 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.98092479229961 + value: -4.944009703352777 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.242295356524295 + value: -34.39545610846338 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml index a8d3663cbf..54307d8be9 100644 --- a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.63258956723151 + value: -33.96275297608691 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.62245185619068 + value: -32.85315598496959 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.839473100987926 + value: 5.875954954548871 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.06698062913333 + value: -26.220470245130535 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dihydrogen.yml b/input/reference_sets/main/Dihydrogen.yml index 817c317412..36c1c42927 100644 --- a/input/reference_sets/main/Dihydrogen.yml +++ b/input/reference_sets/main/Dihydrogen.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.00879296155638677 + value: 0.081263220359609 class: ThermoData xyz_dict: coords: @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.24061025875957348 + value: 0.32685290722198723 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.526122583518188 + value: -8.526122581696823 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.16749830148486178 + value: 0.11140420252333533 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethoxymethane.yml b/input/reference_sets/main/Dimethoxymethane.yml index 31812d920c..810e32b0c5 100644 --- a/input/reference_sets/main/Dimethoxymethane.yml +++ b/input/reference_sets/main/Dimethoxymethane.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -84.59380347221105 + value: -84.72452558788034 class: ThermoData xyz_dict: coords: @@ -99,7 +99,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -85.1844701019982 + value: -84.24423467819611 class: ThermoData xyz_dict: coords: @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -69.7789642302677 + value: -69.74900749860251 class: ThermoData xyz_dict: coords: @@ -336,7 +336,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -79.25175853872032 + value: -79.65918133349558 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl disulfide.yml b/input/reference_sets/main/Dimethyl disulfide.yml index de9df94ec1..6bd85990da 100644 --- a/input/reference_sets/main/Dimethyl disulfide.yml +++ b/input/reference_sets/main/Dimethyl disulfide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.153219867990415 + value: -7.236241537121834 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.728328329912902 + value: -6.094093299852412 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.9602663932693245 + value: 6.989224697857063 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.949532256557309 + value: -5.175998089196259 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml index 438fa792c5..59ad1aa593 100644 --- a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml +++ b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -113.83770013751138 + value: -113.9566210068746 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -112.93800211831271 + value: -112.20519891729165 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -77.90879562836979 + value: -77.87270599508611 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -101.388692765298 + value: -101.73351210917309 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl ether.yml b/input/reference_sets/main/Dimethyl ether.yml index 820536dc51..bfdc5d47d6 100644 --- a/input/reference_sets/main/Dimethyl ether.yml +++ b/input/reference_sets/main/Dimethyl ether.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -44.29684087815243 + value: -44.35135995956869 class: ThermoData xyz_dict: coords: @@ -75,7 +75,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -44.60212729425612 + value: -43.93627643223162 class: ThermoData xyz_dict: coords: @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -37.6437714219452 + value: -37.62745956719105 class: ThermoData xyz_dict: coords: @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.001901732336215 + value: -42.158262701834865 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl sulfate.yml b/input/reference_sets/main/Dimethyl sulfate.yml index 3022dd15ac..c84e6df00f 100644 --- a/input/reference_sets/main/Dimethyl sulfate.yml +++ b/input/reference_sets/main/Dimethyl sulfate.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -169.2835172649915 + value: -169.42336901347207 class: ThermoData xyz_dict: coords: @@ -99,7 +99,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -168.18230454174318 + value: -167.40126836538408 class: ThermoData xyz_dict: coords: @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -108.68566346170954 + value: -108.64185645816514 class: ThermoData xyz_dict: coords: @@ -336,7 +336,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -153.17642454581542 + value: -153.58338608149805 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl sulfide.yml b/input/reference_sets/main/Dimethyl sulfide.yml index 2e27640f8d..5a90f48b77 100644 --- a/input/reference_sets/main/Dimethyl sulfide.yml +++ b/input/reference_sets/main/Dimethyl sulfide.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.085191925704555 + value: -10.145045115320203 class: ThermoData xyz_dict: coords: @@ -75,7 +75,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.67551133091291 + value: -9.045835746521458 class: ThermoData xyz_dict: coords: @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.6264638027084943 + value: -0.6056946498325847 class: ThermoData xyz_dict: coords: @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.583704372755847 + value: -8.7456641469601 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index d6d045df13..a81e173045 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -38.031086129470324 + value: -38.11532717702422 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -37.18001834864878 + value: -36.530509733945614 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.80046262979119 + value: -11.770296006636293 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.960818962449615 + value: -32.1885087753771 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethylamine.yml b/input/reference_sets/main/Dimethylamine.yml index 25b74d4bc6..aaf8c8426c 100644 --- a/input/reference_sets/main/Dimethylamine.yml +++ b/input/reference_sets/main/Dimethylamine.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.4716515686799037 + value: -3.5007848940959962 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.079993569769875 + value: -3.3089898606772294 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.0156751177471257 + value: -2.9964279022650833 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.113605196898096 + value: -6.162000172912832 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen dioxide.yml b/input/reference_sets/main/Dinitrogen dioxide.yml index f0c66c9b7f..a6d9ddb4c4 100644 --- a/input/reference_sets/main/Dinitrogen dioxide.yml +++ b/input/reference_sets/main/Dinitrogen dioxide.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.67995624328619 + value: 44.59373413089298 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.12438024981142 + value: 45.218947311834086 class: ThermoData xyz_dict: coords: @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 49.97622286662615 + value: 49.68395714259796 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen pentoxide.yml b/input/reference_sets/main/Dinitrogen pentoxide.yml index 38cbe80cd2..f0f6119585 100644 --- a/input/reference_sets/main/Dinitrogen pentoxide.yml +++ b/input/reference_sets/main/Dinitrogen pentoxide.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.9689445428731034 + value: 3.823916026232541 class: ThermoData xyz_dict: coords: @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.7313873198954526 + value: 3.9438813997123714 class: ThermoData xyz_dict: coords: @@ -112,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.227205681858045 + value: -29.200330041612172 class: ThermoData xyz_dict: coords: @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.6537263145890264 + value: 1.1789431635389471 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..16c3d88289 100644 --- a/input/reference_sets/main/Dinitrogen tetraoxide.yml +++ b/input/reference_sets/main/Dinitrogen tetraoxide.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.8462485583378148 + value: 3.7201213809826523 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.8020677554651 + value: 3.98712383059041 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.241280454360535 + value: 0.8266609789703251 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..940677fa85 100644 --- a/input/reference_sets/main/Dinitrogen trioxide.yml +++ b/input/reference_sets/main/Dinitrogen trioxide.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.110750695972882 + value: 21.004799097597115 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.31774330344402 + value: 21.454503291073397 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.70788658349155 + value: 21.35440108107982 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index 72b6384933..ca6ead634f 100644 --- a/input/reference_sets/main/Dinitrogen.yml +++ b/input/reference_sets/main/Dinitrogen.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.09490324478130255 + value: 0.05141308341439485 class: ThermoData xyz_dict: coords: @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.2932501120981841 + value: 0.3417705808371994 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.1516376362373102 + value: 1.151647649818642 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.9736574916259182 + value: 0.8063643585729615 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index d415e11949..207b32050f 100644 --- a/input/reference_sets/main/Dioxidanide.yml +++ b/input/reference_sets/main/Dioxidanide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.571406545025905 + value: -20.56720665998667 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.52594248611887 + value: -21.41560286281737 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.040334745905074 + value: 16.044049300066693 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.107153783640598 + value: -8.08227211869138 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxidanyl.yml b/input/reference_sets/main/Dioxidanyl.yml index 2cc485ac75..4894f654bd 100644 --- a/input/reference_sets/main/Dioxidanyl.yml +++ b/input/reference_sets/main/Dioxidanyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.3983888153382713 + value: 3.40455399753501 class: ThermoData xyz_dict: coords: @@ -40,7 +40,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.185623632359023 + value: 3.3087024709589468 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.3354885734996151 + value: 1.3367847859324362 class: ThermoData xyz_dict: coords: @@ -127,7 +127,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.9324787968934123 + value: 2.9593843087965683 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxirane.yml b/input/reference_sets/main/Dioxirane.yml index 75bc46ee6c..45d5de3670 100644 --- a/input/reference_sets/main/Dioxirane.yml +++ b/input/reference_sets/main/Dioxirane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.9810143031813131 + value: 0.8979664087698206 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.534430099122625 + value: 0.8103910397877344 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.6396487683662 + value: 7.646688167048818 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.754096707940225 + value: 5.455052156384922 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxygen.yml b/input/reference_sets/main/Dioxygen.yml index 25c54ffa6e..601f4e0f7d 100644 --- a/input/reference_sets/main/Dioxygen.yml +++ b/input/reference_sets/main/Dioxygen.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.2573067636298016 + value: 0.22817104590714093 class: ThermoData xyz_dict: coords: @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.3271292705554875 + value: 0.36052499520892645 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.629937483767071 + value: -5.629716388840723 class: ThermoData xyz_dict: coords: @@ -106,7 +106,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.1683888135969913 + value: -2.280097654709852 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxymethyl.yml b/input/reference_sets/main/Dioxymethyl.yml index 62e0c9967e..d07d85eee1 100644 --- a/input/reference_sets/main/Dioxymethyl.yml +++ b/input/reference_sets/main/Dioxymethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.077060342761257 + value: 25.990258277669717 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.938581791922118 + value: 26.198356491112712 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.73995222636044 + value: 27.75046620377315 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.85809074832331 + value: 32.55527809723468 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..77cb437c55 100644 --- a/input/reference_sets/main/Disulfur monoxide.yml +++ b/input/reference_sets/main/Disulfur monoxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.33151839422071 + value: -13.382203000242752 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.096913794849705 + value: -12.056782394493915 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.466603908724869 + value: 4.473603310840766 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.0589702929623903 + value: -3.2337325084450526 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Disulfur.yml b/input/reference_sets/main/Disulfur.yml index 38f379f0e7..ae567561a4 100644 --- a/input/reference_sets/main/Disulfur.yml +++ b/input/reference_sets/main/Disulfur.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.02192980826311 + value: 30.990488223467242 class: ThermoData xyz_dict: coords: @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.76875640984999 + value: 30.781505440070788 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.155921347237733 + value: 30.158371543941495 class: ThermoData xyz_dict: coords: @@ -106,7 +106,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.025983390972897 + value: 30.912039994145683 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethane.yml b/input/reference_sets/main/Ethane.yml index 0748141174..3468d4a14a 100644 --- a/input/reference_sets/main/Ethane.yml +++ b/input/reference_sets/main/Ethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.106604441305784 + value: -20.141187024291177 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.31143689321175 + value: -19.684324509869292 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.625916862493602 + value: -15.614441711941765 class: ThermoData xyz_dict: coords: @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.119829628691242 + value: -20.215081024096705 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index de023f7b70..19410373de 100644 --- a/input/reference_sets/main/Ethanedithioamide.yml +++ b/input/reference_sets/main/Ethanedithioamide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.747592883272567 + value: 23.536427422355594 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.18805870315383 + value: 23.746616810213172 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.87743501165052 + value: 34.91745043966322 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.846310958222492 + value: 24.16270382698986 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index a05b42ce75..040167999e 100644 --- a/input/reference_sets/main/Ethanethiol.yml +++ b/input/reference_sets/main/Ethanethiol.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.367693257734143 + value: -12.42808096220423 class: ThermoData xyz_dict: coords: @@ -75,7 +75,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.997651847339945 + value: -11.378318191983228 class: ThermoData xyz_dict: coords: @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.70035597919712 + value: -1.6788169804086712 class: ThermoData xyz_dict: coords: @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.81609148124776 + value: -10.978477184775572 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethanol.yml b/input/reference_sets/main/Ethanol.yml index 2e4db83db3..5d75a03ff4 100644 --- a/input/reference_sets/main/Ethanol.yml +++ b/input/reference_sets/main/Ethanol.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.160796734079355 + value: -56.21809573627265 class: ThermoData xyz_dict: coords: @@ -75,7 +75,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.57377996902975 + value: -55.90797779149679 class: ThermoData xyz_dict: coords: @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.50799754114386 + value: -42.489300856037566 class: ThermoData xyz_dict: coords: @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -52.835045754058875 + value: -52.99427770725384 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethenol.yml b/input/reference_sets/main/Ethenol.yml index 68e8422ea8..16c4d4bfe8 100644 --- a/input/reference_sets/main/Ethenol.yml +++ b/input/reference_sets/main/Ethenol.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.40694711874801 + value: -29.533181794461232 class: ThermoData xyz_dict: coords: @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.891774485564053 + value: -29.42208128873005 class: ThermoData xyz_dict: coords: @@ -112,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.439719242485907 + value: -12.423772199720105 class: ThermoData xyz_dict: coords: @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.162819817352048 + value: -24.5974527000275 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethoxide.yml b/input/reference_sets/main/Ethoxide.yml index 0c1613686c..784248e44f 100644 --- a/input/reference_sets/main/Ethoxide.yml +++ b/input/reference_sets/main/Ethoxide.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.35104533563806 + value: -42.44126099823744 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -43.29144018607515 + value: -42.75961735200564 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.80812013301776 + value: -14.792213897190463 class: ThermoData xyz_dict: coords: @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.82779314414235 + value: -35.12317003584536 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethoxy.yml b/input/reference_sets/main/Ethoxy.yml index b22e7f6d3f..efc1823ef0 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: -3.4399293409054907 class: ThermoData xyz_dict: coords: @@ -70,7 +70,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.7459110452024076 + value: -3.2125729718924174 class: ThermoData xyz_dict: coords: @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.946548094619831 + value: -4.242022041233165 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethoxyacetonitrile.yml b/input/reference_sets/main/Ethoxyacetonitrile.yml index 5a9d9fffbc..53892edca6 100644 --- a/input/reference_sets/main/Ethoxyacetonitrile.yml +++ b/input/reference_sets/main/Ethoxyacetonitrile.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.732559165930866 + value: -17.032940880920435 class: ThermoData xyz_dict: coords: @@ -99,7 +99,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.604895708560008 + value: -16.72185064123171 class: ThermoData xyz_dict: coords: @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.109211124980204 + value: 11.144510614617019 class: ThermoData xyz_dict: coords: @@ -336,7 +336,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.049562770432752 + value: -10.09057856791655 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethoxyethene.yml b/input/reference_sets/main/Ethoxyethene.yml index f6322e046c..f99e6bc0eb 100644 --- a/input/reference_sets/main/Ethoxyethene.yml +++ b/input/reference_sets/main/Ethoxyethene.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.487444192507866 + value: -33.72823792663466 class: ThermoData xyz_dict: coords: @@ -99,7 +99,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.20965383037497 + value: -33.2714170257438 class: ThermoData xyz_dict: coords: @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.151497158573271 + value: -9.117390177531284 class: ThermoData xyz_dict: coords: @@ -336,7 +336,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.258889021905933 + value: -28.07517615956688 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl acetate.yml b/input/reference_sets/main/Ethyl acetate.yml index d4f14b5df8..96c2248233 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='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: -106.93711166574226 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1261583084 + - -0.8839274396 + - -0.0002482411 + - - 1.0315099427 + - 0.144778643 + - 0.0003148956 + - - -0.1768018816 + - -0.435171158 + - 0.0005763398 + - - -1.3048943733 + - 0.450590266 + - 0.000697888 + - - -2.5519754571 + - -0.3989704946 + - -0.0006538531 + - - 1.1951530212 + - 1.3348513892 + - -0.0005519991 + - - 2.0368892985 + - -1.5185486336 + - 0.8818760726 + - - 3.0914424739 + - -0.3858092449 + - -0.004559491 + - - 2.0313969859 + - -1.5241612595 + - -0.877691044 + - - -1.2484843039 + - 1.0937615997 + - -0.8798048594 + - - -1.249412031 + - 1.092284056 + - 0.8823542594 + - - -2.5891766749 + - -1.0359790733 + - 0.8838923837 + - - -3.4359971699 + - 0.2406025327 + - -0.0005598643 + - - -2.5882582199 + - -1.0344176744 + - -0.8863663192 + 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: @@ -99,6 +183,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -101.1007387129266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1261583084 + - -0.8839274396 + - -0.0002482411 + - - 1.0315099427 + - 0.144778643 + - 0.0003148956 + - - -0.1768018816 + - -0.435171158 + - 0.0005763398 + - - -1.3048943733 + - 0.450590266 + - 0.000697888 + - - -2.5519754571 + - -0.3989704946 + - -0.0006538531 + - - 1.1951530212 + - 1.3348513892 + - -0.0005519991 + - - 2.0368892985 + - -1.5185486336 + - 0.8818760726 + - - 3.0914424739 + - -0.3858092449 + - -0.004559491 + - - 2.0313969859 + - -1.5241612595 + - -0.877691044 + - - -1.2484843039 + - 1.0937615997 + - -0.8798048594 + - - -1.249412031 + - 1.092284056 + - 0.8823542594 + - - -2.5891766749 + - -1.0359790733 + - 0.8838923837 + - - -3.4359971699 + - 0.2406025327 + - -0.0005598643 + - - -2.5882582199 + - -1.0344176744 + - -0.8863663192 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethyl bromide.yml b/input/reference_sets/main/Ethyl bromide.yml index d908a78de0..f9e1e9f663 100644 --- a/input/reference_sets/main/Ethyl bromide.yml +++ b/input/reference_sets/main/Ethyl bromide.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.181452034580724 + value: -9.163946564944784 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.12547052977372 + value: -16.39435088112529 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl methyl sulfite.yml b/input/reference_sets/main/Ethyl methyl sulfite.yml index 6e401324a5..ee7dbbdb30 100644 --- a/input/reference_sets/main/Ethyl methyl sulfite.yml +++ b/input/reference_sets/main/Ethyl methyl sulfite.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -124.36415472114057 + value: -124.5422104837161 class: ThermoData xyz_dict: coords: @@ -111,7 +111,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -123.56323407262956 + value: -122.5937800263981 class: ThermoData xyz_dict: coords: @@ -200,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -83.62042462855294 + value: -83.57374136667384 class: ThermoData xyz_dict: coords: @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -111.55700724941123 + value: -112.09459517872227 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..9fe094fa67 100644 --- a/input/reference_sets/main/Ethyl propyl sulfide.yml +++ b/input/reference_sets/main/Ethyl propyl sulfide.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.45760982899996 + value: -26.69063843254939 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.443671110444424 + value: -25.10738520783964 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.4860742175559196 + value: 1.535841371483136 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.665774549758613 + value: -22.401378470794796 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl.yml b/input/reference_sets/main/Ethyl.yml index ee2ef95bb6..997e067f1d 100644 --- a/input/reference_sets/main/Ethyl.yml +++ b/input/reference_sets/main/Ethyl.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.102717012457457 + value: 29.031546923328147 class: ThermoData xyz_dict: coords: @@ -64,7 +64,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.7894544387096 + value: 29.285858612113827 class: ThermoData xyz_dict: coords: @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.91776081138007 + value: 34.929645251763915 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.847715977214527 + value: 28.61292824012172 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index ae51b8ac97..edd9c1c782 100644 --- a/input/reference_sets/main/Ethylbenzene.yml +++ b/input/reference_sets/main/Ethylbenzene.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.9583525924248075 + value: 7.305855205897545 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.292013965267605 + value: 7.579358006689256 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 77.59162192067855 + value: 77.64423081815013 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.006060859945347 + value: 20.665856547260756 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylcyclobutane.yml b/input/reference_sets/main/Ethylcyclobutane.yml index 550e277b23..82d501f6bc 100644 --- a/input/reference_sets/main/Ethylcyclobutane.yml +++ b/input/reference_sets/main/Ethylcyclobutane.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.644526893357135 + value: -6.977379363562832 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.64925792604822 + value: -6.26341830726633 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.805471912615882 + value: 31.850630570480817 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.9451634965317932 + value: -3.0794609197280276 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..0443e6103f 100644 --- a/input/reference_sets/main/Ethylene glycol.yml +++ b/input/reference_sets/main/Ethylene glycol.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -93.31111924743382 + value: -93.39030209674931 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -93.90340653950746 + value: -93.19687367164879 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -72.1871218958191 + value: -72.16179241303827 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -86.93275209207083 + value: -87.15514545591151 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylene.yml b/input/reference_sets/main/Ethylene.yml index 7e7377a11f..1c47ca8fcc 100644 --- a/input/reference_sets/main/Ethylene.yml +++ b/input/reference_sets/main/Ethylene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.938190340026754 + value: 12.8366124818166 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.668999640573475 + value: 13.101019891481489 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.69692404868895 + value: 24.704308205734502 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.53053165509923 + value: 16.16182641336025 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index 56843849be..e481e8eeb9 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.6900008844892036 + value: -3.7163416510729874 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.824345106117964 + value: -3.9057634990769854 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.0426087495040683 + value: 0.07189998194968136 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.800763644033738 + value: -7.805031795369573 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index a7cb041586..6d9d22993d 100644 --- a/input/reference_sets/main/Ethylidene.yml +++ b/input/reference_sets/main/Ethylidene.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 84.52662509867312 + value: 84.42284240396857 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 84.30650380808852 + value: 84.70009871478084 class: ThermoData xyz_dict: coords: @@ -102,7 +102,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 92.07216529973036 + value: 92.08112241438599 class: ThermoData xyz_dict: coords: @@ -190,7 +190,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 84.78227766228038 + value: 84.4117019688109 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index e393737256..086d1f7f9f 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 119.60115186691891 + value: 119.4626952441364 class: ThermoData xyz_dict: coords: @@ -52,7 +52,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 119.4890909568103 + value: 119.7831860130184 class: ThermoData xyz_dict: coords: @@ -91,7 +91,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 132.9724300638637 + value: 132.9797580050345 class: ThermoData xyz_dict: coords: @@ -169,7 +169,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 121.60085748007697 + value: 121.09389261510984 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethynol anion.yml b/input/reference_sets/main/Ethynol anion.yml index 2cb48be67a..56ee0a09bd 100644 --- a/input/reference_sets/main/Ethynol anion.yml +++ b/input/reference_sets/main/Ethynol anion.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.715323831050892 + value: -9.94351119593171 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.9720931241474 + value: -10.819994895576885 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.024274880026113 + value: 22.033928918306437 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.7331027942006253 + value: -1.5792746066883379 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoroacetylene.yml b/input/reference_sets/main/Fluoroacetylene.yml index 3bbee791a9..6d7febfca7 100644 --- a/input/reference_sets/main/Fluoroacetylene.yml +++ b/input/reference_sets/main/Fluoroacetylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.08795936574067 + value: 24.746143068045246 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.535007428786944 + value: 24.692268307577955 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.44159362419082 + value: 45.45208242083245 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.989610947457916 + value: 28.687968040931217 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluorobenzene.yml b/input/reference_sets/main/Fluorobenzene.yml index 4a4ce8de5f..c1ac9302cd 100644 --- a/input/reference_sets/main/Fluorobenzene.yml +++ b/input/reference_sets/main/Fluorobenzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.364014047190263 + value: -27.071032904827735 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.871562597366154 + value: -27.11911349432891 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.608755595425958 + value: 31.648228821918764 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.98552594710807 + value: -17.599450673600156 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index 203a61a77c..1352dfa927 100644 --- a/input/reference_sets/main/Fluorodioxidanyl.yml +++ b/input/reference_sets/main/Fluorodioxidanyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.886648288027108 + value: 7.722251413039375 class: ThermoData xyz_dict: coords: @@ -40,7 +40,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.183558106285494 + value: 8.22580998568184 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.047833483631731 + value: -8.041570173423658 class: ThermoData xyz_dict: coords: @@ -127,7 +127,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.02526857061989 + value: 7.395910171583704 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index d1ec30ed2e..79587b7bc5 100644 --- a/input/reference_sets/main/Fluoroethane.yml +++ b/input/reference_sets/main/Fluoroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -65.56820780984027 + value: -65.77093394449363 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -65.90158234087173 + value: -65.33613122015926 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.516518574242156 + value: -56.50162962982586 class: ThermoData xyz_dict: coords: @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -65.82503658387058 + value: -66.57473520588081 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoroform.yml b/input/reference_sets/main/Fluoroform.yml index abbdfe8a52..ba5c943b6d 100644 --- a/input/reference_sets/main/Fluoroform.yml +++ b/input/reference_sets/main/Fluoroform.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -167.94309987067493 + value: -168.4240559153818 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -168.24311913882792 + value: -168.0401299633503 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -159.30801262920812 + value: -159.2953835829264 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -169.3698321446074 + value: -171.2366501174743 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index aed5ac8d88..1ed52365e5 100644 --- a/input/reference_sets/main/Fluoroformyl.yml +++ b/input/reference_sets/main/Fluoroformyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.996966566879465 + value: -43.26319408446674 class: ThermoData xyz_dict: coords: @@ -40,7 +40,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.950599892727034 + value: -42.88339988355943 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.90270045598979 + value: -33.89853573380409 class: ThermoData xyz_dict: coords: @@ -127,7 +127,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.60801036216742 + value: -41.63808866692841 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index 0bf4e0e6ca..4bd959e128 100644 --- a/input/reference_sets/main/Fluoromethylene.yml +++ b/input/reference_sets/main/Fluoromethylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.312347055754365 + value: 34.10013414327825 class: ThermoData xyz_dict: coords: @@ -40,7 +40,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.44799979265216 + value: 34.55365852021172 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.408449285537905 + value: 42.40956800048253 class: ThermoData xyz_dict: coords: @@ -127,7 +127,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.63339023851 + value: 35.80133999376627 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index 89fcd312ea..68fbaef364 100644 --- a/input/reference_sets/main/Fluoromethylidyne.yml +++ b/input/reference_sets/main/Fluoromethylidyne.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.379404937746436 + value: 57.13152780772646 class: ThermoData xyz_dict: coords: @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.72494504132201 + value: 57.75031203185301 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 67.2176194538367 + value: 67.2182256252528 class: ThermoData xyz_dict: coords: @@ -106,7 +106,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.97796426575409 + value: 58.007072548194095 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluorooxidanyl.yml b/input/reference_sets/main/Fluorooxidanyl.yml index a2def7f42e..416643051d 100644 --- a/input/reference_sets/main/Fluorooxidanyl.yml +++ b/input/reference_sets/main/Fluorooxidanyl.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.0786855273465 + value: 26.935339115428715 class: ThermoData xyz_dict: coords: @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.01353865250353 + value: 27.035551209405593 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.647961182376733 + value: 20.64898414810974 class: ThermoData xyz_dict: coords: @@ -106,7 +106,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.83170539165952 + value: 23.264093617162963 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..4e7e9c0126 100644 --- a/input/reference_sets/main/Formaldehyde cation.yml +++ b/input/reference_sets/main/Formaldehyde cation.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 224.48472360481153 + value: 224.4192744990328 class: ThermoData xyz_dict: coords: @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 225.14508844888746 + value: 225.3483859922962 class: ThermoData xyz_dict: coords: @@ -80,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 224.1623582457941 + value: 224.16607269844837 class: ThermoData xyz_dict: coords: @@ -148,7 +148,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 224.87329434027407 + value: 224.63349356464738 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index 4f79a2b7da..e2ab78f152 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.407829359857256 + value: -26.471013389808295 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.42128024861384 + value: -26.1934641178931 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.4279584294721 + value: -19.42632488694837 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.515934440832314 + value: -22.753986294204175 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index 83b44241f1..7105d9f46c 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -111.55744865327529 + value: -111.6744101535616 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -112.38730114460758 + value: -112.21846667703173 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -82.81332061650372 + value: -82.80904968256618 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -103.47574316597937 + value: -103.91210907421677 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..80f8388b04 100644 --- a/input/reference_sets/main/Formic acid.yml +++ b/input/reference_sets/main/Formic acid.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -90.56323534092962 + value: -90.64849168205005 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -90.84340637740772 + value: -90.56106777530835 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -78.33931972576549 + value: -78.33118007613207 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -85.42343835751458 + value: -85.72481571941708 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyl anion.yml b/input/reference_sets/main/Formyl anion.yml index f05cb8c84b..c73b79bb9b 100644 --- a/input/reference_sets/main/Formyl anion.yml +++ b/input/reference_sets/main/Formyl anion.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.2093617301930837 + value: 3.110618834642285 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.562054474964307 + value: 2.6493768320772633 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.07192735438768 + value: 32.073956723199714 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.445700896084523 + value: 11.068898210519539 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..a82a3c83a5 100644 --- a/input/reference_sets/main/Formyl chloride.yml +++ b/input/reference_sets/main/Formyl chloride.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.014652443883435 + value: -45.12512529441045 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -44.66356620015277 + value: -44.50704654923541 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -38.334111410800126 + value: -38.32632947386967 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.9882182113011 + value: -41.38873362345125 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyl fluoride.yml b/input/reference_sets/main/Formyl fluoride.yml index 3a564f1d0f..b73b123dec 100644 --- a/input/reference_sets/main/Formyl fluoride.yml +++ b/input/reference_sets/main/Formyl fluoride.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -92.08788178231173 + value: -92.31941772475646 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -92.17725406663747 + value: -92.00380817693583 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -83.19581610283936 + value: -83.1903482617071 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -89.56923197483053 + value: -90.46182612883553 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index a5bb068219..f727326da8 100644 --- a/input/reference_sets/main/Formyl.yml +++ b/input/reference_sets/main/Formyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.529448540243882 + value: 9.430673906724197 class: ThermoData xyz_dict: coords: @@ -40,7 +40,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.627723063483058 + value: 9.739386237971116 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.581764606756728 + value: 18.582726663777283 class: ThermoData xyz_dict: coords: @@ -127,7 +127,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.379239337337273 + value: 13.00272608194962 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index d12360543f..bd8c897069 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.672213454820927 + value: -29.79271543398387 class: ThermoData xyz_dict: coords: @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.708184530388 + value: -29.565125995088337 class: ThermoData xyz_dict: coords: @@ -80,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.13733650078552 + value: -29.12992788983968 class: ThermoData xyz_dict: coords: @@ -148,7 +148,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.087073885662278 + value: -27.52558860096463 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fulminic acid.yml b/input/reference_sets/main/Fulminic acid.yml index 620c67a969..2c76db5fe7 100644 --- a/input/reference_sets/main/Fulminic acid.yml +++ b/input/reference_sets/main/Fulminic acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 56.081104338619646 + value: 55.95238420121669 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.78005833430381 + value: 55.9487428441447 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 64.39154628427535 + value: 64.39992174850649 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 59.48740600534745 + value: 59.01873084020399 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index 255db6128f..00da6608c3 100644 --- a/input/reference_sets/main/Fulvene.yml +++ b/input/reference_sets/main/Fulvene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.517444401408746 + value: 51.97789667809159 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 51.36051696102918 + value: 52.165491834456695 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 110.9571976447652 + value: 110.9940825332852 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 68.29073357026421 + value: 66.33073914931732 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index 41e6df7aa7..c33e811800 100644 --- a/input/reference_sets/main/Furan.yml +++ b/input/reference_sets/main/Furan.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.745921981002174 + value: -8.118681475485207 class: ThermoData xyz_dict: coords: @@ -75,7 +75,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.655711918092866 + value: -8.076532526002962 class: ThermoData xyz_dict: coords: @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.61091651338263 + value: 31.63491464515967 class: ThermoData xyz_dict: coords: @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.1871288472981125 + value: 0.8259326473199224 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index 15debfbf88..0c892b45d5 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -51.38728833714577 + value: -51.59813737805224 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -51.64372895929017 + value: -51.34055686046938 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.02549066140337 + value: -31.011691589874786 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.827740295926986 + value: -43.594735348245266 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index 02efbf595c..f9d6c7f23f 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.498328172537143 + value: 24.589613872425844 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.732690496307374 + value: 24.18352498957874 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.161029367481019 + value: 14.169507999670069 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.657511949223498 + value: 18.03784680278602 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index 7cb6e40e40..532fc03f7f 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.34051377810262 + value: 32.28384507950183 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.950615454112647 + value: 31.59070637542756 class: ThermoData xyz_dict: coords: @@ -209,7 +209,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.978250283908267 + value: 22.870838915866887 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index 4fb68a48bc..2b3fdcdfca 100644 --- a/input/reference_sets/main/Hydrazino.yml +++ b/input/reference_sets/main/Hydrazino.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.6964999521458 + value: 54.75315417564108 class: ThermoData xyz_dict: coords: @@ -52,7 +52,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 53.84966055734789 + value: 54.18228482282297 class: ThermoData xyz_dict: coords: @@ -91,7 +91,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.90774030825532 + value: 40.914625883638834 class: ThermoData xyz_dict: coords: @@ -169,7 +169,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.96844299517285 + value: 46.210957828157824 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..b171634256 100644 --- a/input/reference_sets/main/Hydrazoic acid.yml +++ b/input/reference_sets/main/Hydrazoic acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 71.45382332804708 + value: 71.41671292666773 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 70.6751409112186 + value: 70.85410879352116 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 50.28299233229843 + value: 50.29028114145172 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 65.03316929365191 + value: 64.91351861772293 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..ad141be137 100644 --- a/input/reference_sets/main/Hydrogen bromide.yml +++ b/input/reference_sets/main/Hydrogen bromide.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.646507150779856 + value: -11.646502262745354 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.12330056129438 + value: -11.01175612303948 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen chloride.yml b/input/reference_sets/main/Hydrogen chloride.yml index eec780f0f0..2eebcb6a81 100644 --- a/input/reference_sets/main/Hydrogen chloride.yml +++ b/input/reference_sets/main/Hydrogen chloride.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.406384863519143 + value: -22.374413617620437 class: ThermoData xyz_dict: coords: @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.22389172775871 + value: -22.164971046045597 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.83740673822819 + value: -22.837405300021196 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.35078190968399 + value: -22.227740031607457 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index 750e12eca4..5bfcf1552d 100644 --- a/input/reference_sets/main/Hydrogen cyanide.yml +++ b/input/reference_sets/main/Hydrogen cyanide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.4321780022484 + value: 31.322363914834124 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.26201590587809 + value: 31.398267756557633 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.47879550273953 + value: 40.48303591762731 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.057751490061854 + value: 35.64925240013115 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index 77dd483ae1..6fcb34ef75 100644 --- a/input/reference_sets/main/Hydrogen fluoride.yml +++ b/input/reference_sets/main/Hydrogen fluoride.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -65.32187461535551 + value: -65.41359923093336 class: ThermoData xyz_dict: coords: @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -65.29331050705136 + value: -65.21257011291112 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.5966935357726 + value: -56.59669351430824 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -63.71272625182436 + value: -64.08427588092489 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen isocyanide.yml b/input/reference_sets/main/Hydrogen isocyanide.yml index 0c9d869a58..218f42c143 100644 --- a/input/reference_sets/main/Hydrogen isocyanide.yml +++ b/input/reference_sets/main/Hydrogen isocyanide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.22983733558431 + value: 45.121165345245025 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.05153696525562 + value: 45.173660451295376 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.80916233093711 + value: 55.81251863981068 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.23182887462395 + value: 47.82444023143831 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index f61f3ef3b2..e7476bed36 100644 --- a/input/reference_sets/main/Hydrogen peroxide.yml +++ b/input/reference_sets/main/Hydrogen peroxide.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.601248336906927 + value: -31.56395588853557 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.879768517086486 + value: -31.65466040975329 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.82915520655408 + value: -26.823283854367574 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.484131119074203 + value: -27.322960631354416 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index 0def3ffe11..ee49d30de2 100644 --- a/input/reference_sets/main/Hydrogen sulfide.yml +++ b/input/reference_sets/main/Hydrogen sulfide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.512667578192357 + value: -5.455473164800461 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.022199495688019 + value: -4.892177222551838 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.3219490601361805 + value: -5.3213319657590885 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.844692533805104 + value: -5.622490792799388 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index 3e0fce9250..0c06bca9c2 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.91237457647427 + value: -31.8906335476402 class: ThermoData xyz_dict: coords: @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.807207985240495 + value: -32.73465986911778 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.65687440466561 + value: 22.656874654370245 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.942206426851977 + value: -14.858528181811572 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index 3b95344478..62d4b69b92 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.59740921543797 + value: -42.717958390780076 class: ThermoData xyz_dict: coords: @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.78587706687014 + value: -42.614977814609404 class: ThermoData xyz_dict: coords: @@ -80,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.579412825772625 + value: -29.57201274614672 class: ThermoData xyz_dict: coords: @@ -148,7 +148,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -37.576042012470964 + value: -38.015237612585366 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index c9d7d64b15..986d16bb90 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.817952082846773 + value: 8.83969311810046 class: ThermoData xyz_dict: coords: @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.81732771289579 + value: 8.89051436798835 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.989329407013981 + value: 14.989329495817087 class: ThermoData xyz_dict: coords: @@ -106,7 +106,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.737601777837817 + value: 10.737601734704935 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index be8a670a64..baa4adadfb 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.5636567650975 + value: -9.498637606140683 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.044643724574733 + value: -9.702097794014492 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.076601416684962 + value: -12.06978320212827 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.895915128353655 + value: -10.624433267418368 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index e159c49bce..4e3c320d69 100644 --- a/input/reference_sets/main/Hydroxymethyl.yml +++ b/input/reference_sets/main/Hydroxymethyl.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.936076986475018 + value: -3.9715724378776605 class: ThermoData xyz_dict: coords: @@ -52,7 +52,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.239701441196912 + value: -3.9301545852067368 class: ThermoData xyz_dict: coords: @@ -91,7 +91,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.4236583960059703 + value: 3.432094842816819 class: ThermoData xyz_dict: coords: @@ -169,7 +169,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.2578591997563953 + value: -2.3648517129279005 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index f434af57b4..338b6ce7f4 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.40965743146612 + value: 25.34560624958458 class: ThermoData xyz_dict: coords: @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.427715575649053 + value: 25.656104713105165 class: ThermoData xyz_dict: coords: @@ -80,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 37.45069633332349 + value: 37.45314242337266 class: ThermoData xyz_dict: coords: @@ -148,7 +148,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.031596118974907 + value: 29.79269386943001 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index d97cd8bdd0..0be73be388 100644 --- a/input/reference_sets/main/Hydroxymethylium.yml +++ b/input/reference_sets/main/Hydroxymethylium.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 168.87349064074485 + value: 168.84426812406576 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 169.30309967829595 + value: 169.64844165646193 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 171.8216702148377 + value: 171.82526390252195 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 170.89917005247116 + value: 170.79828599939367 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index 28c911f53d..16f74efcb8 100644 --- a/input/reference_sets/main/Hydroxyoxomethylium.yml +++ b/input/reference_sets/main/Hydroxyoxomethylium.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 142.2933860439158 + value: 142.1723552116425 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 142.71052903572576 + value: 142.88790222433835 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 152.19395160871005 + value: 152.2019728673583 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 146.90089646977842 + value: 146.46057091067652 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypobromite.yml b/input/reference_sets/main/Hypobromite.yml index 54c68f7530..f6f59082ae 100644 --- a/input/reference_sets/main/Hypobromite.yml +++ b/input/reference_sets/main/Hypobromite.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.1231090514810225 + value: 2.126213805144758 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.299154587382905 + value: -17.38604521779387 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypobromous acid.yml b/input/reference_sets/main/Hypobromous acid.yml index a0aafd745b..ecc8651228 100644 --- a/input/reference_sets/main/Hypobromous acid.yml +++ b/input/reference_sets/main/Hypobromous acid.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.356919189282815 + value: -13.353338878920589 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.680172348832226 + value: -13.628174717584425 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypochlorous acid.yml b/input/reference_sets/main/Hypochlorous acid.yml index f94f37d779..68c37b8c77 100644 --- a/input/reference_sets/main/Hypochlorous acid.yml +++ b/input/reference_sets/main/Hypochlorous acid.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.601552913634304 + value: -18.587129712133216 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.52540460070368 + value: -18.413564613370248 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.47357039681302 + value: -16.470548417289514 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.66899272190771 + value: -15.604773595416217 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypoflorous acid.yml b/input/reference_sets/main/Hypoflorous acid.yml index 93c0cf1b54..1732cecac5 100644 --- a/input/reference_sets/main/Hypoflorous acid.yml +++ b/input/reference_sets/main/Hypoflorous acid.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.36551016104135 + value: -20.473436866646804 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.5556071113957 + value: -20.435396235885207 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.982596787661265 + value: -20.980714429043108 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.518994613721016 + value: -19.948031676858655 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index 84a8246a09..859061c049 100644 --- a/input/reference_sets/main/Hypofluorite.yml +++ b/input/reference_sets/main/Hypofluorite.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.110307171662196 + value: -25.25496035901064 class: ThermoData xyz_dict: coords: @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.918765400772376 + value: -25.90475693681151 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.8319894722084245 + value: 2.834103401946498 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.233382129467508 + value: -18.80235930950924 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index 4c6e02fb69..e1c3158723 100644 --- a/input/reference_sets/main/Imidogen.yml +++ b/input/reference_sets/main/Imidogen.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 85.17228645694165 + value: 85.18678021717925 class: ThermoData xyz_dict: coords: @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 85.43595779034284 + value: 85.50032701437222 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 80.04338455153336 + value: 80.0433850581842 class: ThermoData xyz_dict: coords: @@ -106,7 +106,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 83.46403158664367 + value: 83.51990631265363 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index fd8d288fee..646124582e 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 70.05738976237934 + value: 69.9834056611025 class: ThermoData xyz_dict: coords: @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 69.65191082344256 + value: 69.86201747836743 class: ThermoData xyz_dict: coords: @@ -80,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 71.63983316425517 + value: 71.64444888696531 class: ThermoData xyz_dict: coords: @@ -148,7 +148,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 69.5391238112964 + value: 69.27024171067718 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index 5502674360..2546e30277 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.510770776881454 + value: -3.7331721542526206 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.1042961329015695 + value: -3.210904683229532 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.82738846689534 + value: 20.857030916816854 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.4367417409709224 + value: 0.6801188727297424 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..33ed219939 100644 --- a/input/reference_sets/main/Isocyanic acid.yml +++ b/input/reference_sets/main/Isocyanic acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.53997082603141 + value: -27.668921576253446 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.206866111607834 + value: -28.03235280146906 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.925816367304765 + value: -21.917448970563736 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.934127671478176 + value: -27.402965029562413 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..df95fa6c96 100644 --- a/input/reference_sets/main/Isofulminic acid.yml +++ b/input/reference_sets/main/Isofulminic acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 41.49476284160841 + value: 41.363677903032055 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.90774639563739 + value: 41.06333308164582 class: ThermoData xyz_dict: coords: @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.81809369372423 + value: 42.34700485382101 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isoprene.yml b/input/reference_sets/main/Isoprene.yml index 1ffe29bb85..e09efbf509 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.958894083450975 + value: 18.609890516324043 class: ThermoData xyz_dict: coords: @@ -99,7 +99,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.17026139049305 + value: 19.103923404461288 class: ThermoData xyz_dict: coords: @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.46153376385137 + value: 55.49893832647623 class: ThermoData xyz_dict: coords: @@ -336,7 +336,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.7430430068911 + value: 27.51989912597508 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ketene.yml b/input/reference_sets/main/Ketene.yml index 7acde3e5ff..78e99cd01e 100644 --- a/input/reference_sets/main/Ketene.yml +++ b/input/reference_sets/main/Ketene.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.088534802489443 + value: -11.282634607532792 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.479670020428335 + value: -11.219701361755737 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.945899120186813 + value: 4.957951838290158 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.899829053605681 + value: -7.608658891759396 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index e4c962232c..9d84a2880d 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 62.432582692790135 + value: 62.07911715682135 class: ThermoData xyz_dict: coords: @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 61.66401888720406 + value: 62.026360203826925 class: ThermoData xyz_dict: coords: @@ -112,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 90.9210345956827 + value: 90.94229053024156 class: ThermoData xyz_dict: coords: @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 71.19310403584993 + value: 69.90203164758603 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index 3fdb935dc0..2ecc9013b5 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -72.89942549233551 + value: -73.77703504997858 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -74.46164763987046 + value: -73.78596953219828 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.498072066762816 + value: -13.453250761561494 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -63.15925140008282 + value: -66.42981352896253 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index fa74a84d66..55b936fa3c 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.68195502585609 + value: -17.658560732506746 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.71375968929687 + value: -17.333108831280327 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.08824062883603 + value: -19.086506446247736 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.141411428561238 + value: -18.04516667726189 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index 03fcaaf348..8edd1b2d44 100644 --- a/input/reference_sets/main/Methanethiol.yml +++ b/input/reference_sets/main/Methanethiol.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.2923109191362085 + value: -6.293540133209105 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.840520320970291 + value: -5.456087110011559 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.8866488330996802 + value: -1.8758333618975294 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.8843666230893765 + value: -5.854128449962412 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index 97edb0fdaa..c5e79d9d99 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.93248918598726 + value: 34.91939388713185 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.919055395515365 + value: 34.15980331824903 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 62.37256189111173 + value: 62.37422197102509 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 41.779991561763865 + value: 41.73658706595868 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methanimine.yml b/input/reference_sets/main/Methanimine.yml index dd021d61a7..f8ffaea228 100644 --- a/input/reference_sets/main/Methanimine.yml +++ b/input/reference_sets/main/Methanimine.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.583713781503842 + value: 21.547250027350195 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.244054479095677 + value: 21.583845985526604 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.736292436080724 + value: 22.739884391509143 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.8481637317402 + value: 21.719402701621 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methanol.yml b/input/reference_sets/main/Methanol.yml index 0907310303..46ac5107fc 100644 --- a/input/reference_sets/main/Methanol.yml +++ b/input/reference_sets/main/Methanol.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -48.087590261375794 + value: -48.084936447392245 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -48.32505790052403 + value: -47.89269645249318 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.00417349879958 + value: -40.996780990747276 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.43878388394241 + value: -45.404529425791544 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methoxide.yml b/input/reference_sets/main/Methoxide.yml index f535c30c06..f8b6369fda 100644 --- a/input/reference_sets/main/Methoxide.yml +++ b/input/reference_sets/main/Methoxide.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.79119663210667 + value: -30.819965401772343 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.643854157641506 + value: -31.346383067425997 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.65883671173311 + value: -8.655965622342118 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.289356758168342 + value: -24.389797805932478 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methoxy.yml b/input/reference_sets/main/Methoxy.yml index fc7de3bc1f..8b6ac7bcb8 100644 --- a/input/reference_sets/main/Methoxy.yml +++ b/input/reference_sets/main/Methoxy.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.758575847175505 + value: 4.726853568033487 class: ThermoData xyz_dict: coords: @@ -52,7 +52,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.556639673269215 + value: 4.863805497547269 class: ThermoData xyz_dict: coords: @@ -91,7 +91,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.142179713937708 + value: 6.147909175348803 class: ThermoData xyz_dict: coords: @@ -169,7 +169,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.7012298947570987 + value: 3.5981491456146264 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index 30b7232477..2a203e927c 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.372292422132274 + value: -8.615114237291174 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.072613676710919 + value: -8.422779573577081 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.836038163739037 + value: 12.862018075816628 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.4835702413249356 + value: -2.3335229203817236 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..7b18623b8d 100644 --- a/input/reference_sets/main/Methyl bromide.yml +++ b/input/reference_sets/main/Methyl bromide.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.53367114535233 + value: -8.526958683798917 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.420189728109237 + value: -10.4965806942067 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl fluoride.yml b/input/reference_sets/main/Methyl fluoride.yml index 348a8edd35..81859edcb3 100644 --- a/input/reference_sets/main/Methyl fluoride.yml +++ b/input/reference_sets/main/Methyl fluoride.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.78500554957911 + value: -56.92743021359066 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.89972537356489 + value: -56.56712129765841 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -53.20703176670022 + value: -53.20368636123624 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -57.3889323288006 + value: -57.94475291694611 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl formate.yml b/input/reference_sets/main/Methyl formate.yml index 5c96f3bcf5..8355d47353 100644 --- a/input/reference_sets/main/Methyl formate.yml +++ b/input/reference_sets/main/Methyl formate.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -86.17306914896217 + value: -86.31415584317645 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -86.5473445915952 + value: -86.03317802106218 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -72.654477856599 + value: -72.63744824592426 class: ThermoData xyz_dict: coords: @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -80.76062507074649 + value: -81.25136279528789 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..d8562ce6fe 100644 --- a/input/reference_sets/main/Methyl hydroperoxide.yml +++ b/input/reference_sets/main/Methyl hydroperoxide.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.034767787193182 + value: -30.05470056647345 class: ThermoData xyz_dict: coords: @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.39723952166772 + value: -29.9408542331833 class: ThermoData xyz_dict: coords: @@ -112,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.90065212905584 + value: -25.885223148692365 class: ThermoData xyz_dict: coords: @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.255631193128803 + value: -26.285205156344624 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl nitrate.yml b/input/reference_sets/main/Methyl nitrate.yml index 533e081087..4ee084dd57 100644 --- a/input/reference_sets/main/Methyl nitrate.yml +++ b/input/reference_sets/main/Methyl nitrate.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.70576671031716 + value: -28.80595375753609 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.188037460532513 + value: -28.740776218475762 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.15462348843995 + value: -40.13184123874848 class: ThermoData xyz_dict: coords: @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.721441779244472 + value: -30.037662449598745 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..15103ff55d 100644 --- a/input/reference_sets/main/Methyl nitrite.yml +++ b/input/reference_sets/main/Methyl nitrite.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.630656123744307 + value: -14.710097172521541 class: ThermoData xyz_dict: coords: @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.80705721070792 + value: -14.409237711525714 class: ThermoData xyz_dict: coords: @@ -112,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.17457718055617 + value: -20.157381063580385 class: ThermoData xyz_dict: coords: @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.758656351460946 + value: -14.012904042753437 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl propyl ether.yml b/input/reference_sets/main/Methyl propyl ether.yml index cdaeb7e50b..38af279928 100644 --- a/input/reference_sets/main/Methyl propyl ether.yml +++ b/input/reference_sets/main/Methyl propyl ether.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -57.53692286186226 + value: -57.70640038222185 class: ThermoData xyz_dict: coords: @@ -111,7 +111,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -58.181380144748935 + value: -57.04905382668252 class: ThermoData xyz_dict: coords: @@ -200,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -37.8652355239781 + value: -37.829918300877004 class: ThermoData xyz_dict: coords: @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -53.557354202457724 + value: -54.095709189777686 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl.yml b/input/reference_sets/main/Methyl.yml index 0f09b6a01d..b6f5dbb697 100644 --- a/input/reference_sets/main/Methyl.yml +++ b/input/reference_sets/main/Methyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.98060309074098 + value: 34.96538388581636 class: ThermoData xyz_dict: coords: @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.884724172749976 + value: 35.13488253198877 class: ThermoData xyz_dict: coords: @@ -80,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.196122008299156 + value: 36.20009581720052 class: ThermoData xyz_dict: coords: @@ -148,7 +148,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.32652922037944 + value: 35.28094227124083 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylamidogen anion.yml b/input/reference_sets/main/Methylamidogen anion.yml index e4e87fd3f7..bc08528dd3 100644 --- a/input/reference_sets/main/Methylamidogen anion.yml +++ b/input/reference_sets/main/Methylamidogen anion.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.29144002554013 + value: 33.28596651077531 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.971328565710294 + value: 32.36232413419147 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.443073041967125 + value: 52.45071558392712 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 37.96516236939064 + value: 37.97067103891742 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index e40022cb8e..7440cb0427 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.95247015414784 + value: 42.94676385529454 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.49449955595169 + value: 42.90553216581488 class: ThermoData xyz_dict: coords: @@ -102,7 +102,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 38.71289342070193 + value: 38.72123384287436 class: ThermoData xyz_dict: coords: @@ -190,7 +190,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 38.91390165817024 + value: 38.91917616498759 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylamine.yml b/input/reference_sets/main/Methylamine.yml index a7a87a1e1a..2b3c1c3108 100644 --- a/input/reference_sets/main/Methylamine.yml +++ b/input/reference_sets/main/Methylamine.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.462417700410358 + value: -4.43360600266889 class: ThermoData xyz_dict: coords: @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.975310866197949 + value: -4.436183033084006 class: ThermoData xyz_dict: coords: @@ -112,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.650111803596077 + value: -6.640582218287305 class: ThermoData xyz_dict: coords: @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.350607816246181 + value: -7.207582323393817 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylcyclopentane.yml b/input/reference_sets/main/Methylcyclopentane.yml index b1a9495c38..9757c2805b 100644 --- a/input/reference_sets/main/Methylcyclopentane.yml +++ b/input/reference_sets/main/Methylcyclopentane.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.36411759258069 + value: -25.695368685434918 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.346113770694856 + value: -24.948021928865312 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.306560143340946 + value: 15.350429559624914 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.550012273418748 + value: -20.68252506760383 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index e45ab38d18..9105919569 100644 --- a/input/reference_sets/main/Methylene fluoride.yml +++ b/input/reference_sets/main/Methylene fluoride.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -108.68670303420646 + value: -108.99731975706713 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -108.89199885582626 + value: -108.6175993828091 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -102.61019870896847 + value: -102.6031302644781 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -109.78447900460873 + value: -110.99473336069525 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index 8740878597..1b5dba4680 100644 --- a/input/reference_sets/main/Methylene.yml +++ b/input/reference_sets/main/Methylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 93.17509925919343 + value: 93.12699524628766 class: ThermoData xyz_dict: coords: @@ -40,7 +40,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 93.28318019890906 + value: 93.42948328332903 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 97.63586107547737 + value: 97.63692853169846 class: ThermoData xyz_dict: coords: @@ -127,7 +127,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 94.79096671690394 + value: 94.60929546994211 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyleneamidogen anion.yml b/input/reference_sets/main/Methyleneamidogen anion.yml index 1e650c3053..08026cf6a9 100644 --- a/input/reference_sets/main/Methyleneamidogen anion.yml +++ b/input/reference_sets/main/Methyleneamidogen anion.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 46.89833678292014 + value: 46.82693563791957 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.84178838396334 + value: 46.03676100342988 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 64.32340904914302 + value: 64.32585650139073 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 50.79486778569063 + value: 50.52801500913211 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index fdcec0fb09..413d69813e 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.42199485456439 + value: 57.34971651379509 class: ThermoData xyz_dict: coords: @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.2776590094174 + value: 57.491808027251544 class: ThermoData xyz_dict: coords: @@ -80,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.17169100187083 + value: 58.175127099008584 class: ThermoData xyz_dict: coords: @@ -148,7 +148,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 56.68253935505438 + value: 56.41534190112269 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index 791a513407..50ff8edbfb 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 141.03979876442912 + value: 140.9556989367646 class: ThermoData xyz_dict: coords: @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 141.33982729193377 + value: 141.3956631503176 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 151.50481529806638 + value: 151.50481775694095 class: ThermoData xyz_dict: coords: @@ -106,7 +106,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 145.66239323284944 + value: 145.34248436760922 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index bddcf16bf9..999915fb50 100644 --- a/input/reference_sets/main/Methylium.yml +++ b/input/reference_sets/main/Methylium.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 260.7584951565509 + value: 260.7465274473248 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 261.09335412948644 + value: 261.3592221807573 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 261.6691278611204 + value: 261.67020481938795 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 260.90735064873166 + value: 260.86501370808503 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylperoxy anion.yml b/input/reference_sets/main/Methylperoxy anion.yml index 51e74e6b21..d03ab8947f 100644 --- a/input/reference_sets/main/Methylperoxy anion.yml +++ b/input/reference_sets/main/Methylperoxy anion.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.055681491417943 + value: -23.10886207892072 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.024213372636602 + value: -23.682276964439833 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.434491986537564 + value: 5.446769199927168 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.190421604604278 + value: -13.356498209110752 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index 1233c09ca7..0f18967d74 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.369110462036147 + value: 3.3180393816515705 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.0924765660027975 + value: 3.4519164890870675 class: ThermoData xyz_dict: coords: @@ -102,7 +102,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.5792506444517604 + value: 1.5901166145241916 class: ThermoData xyz_dict: coords: @@ -190,7 +190,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.674690992729299 + value: 2.510932898714522 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index 982e080095..6db90bc668 100644 --- a/input/reference_sets/main/Methylthiirane.yml +++ b/input/reference_sets/main/Methylthiirane.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.556767661067312 + value: 9.371874598066354 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.512102717529974 + value: 10.19861142497898 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.2841718643913 + value: 32.31039088386378 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.629188199906675 + value: 13.002420283337132 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index cb4408de16..d0f85f4802 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -71.96088884986472 + value: -72.03520628393258 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -73.05924986068285 + value: -72.94334138584402 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -63.15909151847751 + value: -63.15045228042284 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -71.42280686179926 + value: -71.682785892001 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitric acid.yml b/input/reference_sets/main/Nitric acid.yml index 51f24202c9..2f01b58153 100644 --- a/input/reference_sets/main/Nitric acid.yml +++ b/input/reference_sets/main/Nitric acid.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.380785534652752 + value: -31.42462771197233 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.754785723748544 + value: -31.536956528127735 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.8494262264808 + value: -42.8352185188873 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.742277976723166 + value: -32.868581699347125 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index b21d3f139d..69f6ef2eba 100644 --- a/input/reference_sets/main/Nitric oxide.yml +++ b/input/reference_sets/main/Nitric oxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.85970633624263 + value: 21.823424739043773 class: ThermoData xyz_dict: coords: @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.928188843455185 + value: 21.967812893719923 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 19.473636742864866 + value: 19.47369682642818 class: ThermoData xyz_dict: coords: @@ -106,7 +106,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.030637639578508 + value: 20.891785887481397 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index 201e768f0a..4ed5962893 100644 --- a/input/reference_sets/main/Nitrilomethyl.yml +++ b/input/reference_sets/main/Nitrilomethyl.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 105.53076805372338 + value: 105.38963751588282 class: ThermoData xyz_dict: coords: @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 105.4618373618781 + value: 105.50448447541487 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 113.82879743981715 + value: 113.82882599713382 class: ThermoData xyz_dict: coords: @@ -106,7 +106,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 114.8187420623477 + value: 114.27624344866433 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index f9d1743d72..488c131778 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -43.215806447067656 + value: -43.269640596359295 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -44.03510151518418 + value: -43.96750578884032 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.66697831199227 + value: -23.663655446339984 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -38.20424195203638 + value: -38.4025641951434 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index 6e3bc42d01..fc8e115306 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.36369591598344 + value: 15.724439647865319 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.593784680845618 + value: 15.433702858465102 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 65.2793761989547 + value: 65.32764603752997 class: ThermoData xyz_dict: coords: @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.213303136839677 + value: 26.90596685679393 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..d9c8716054 100644 --- a/input/reference_sets/main/Nitrogen dioxide.yml +++ b/input/reference_sets/main/Nitrogen dioxide.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.965503311438486 + value: 8.911830448533452 class: ThermoData xyz_dict: coords: @@ -40,7 +40,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.89707387163442 + value: 8.97219361677578 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.929561423434816 + value: -4.926696927015406 class: ThermoData xyz_dict: coords: @@ -127,7 +127,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.165190313248506 + value: 5.967415884842725 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index a0770666fd..585ee0d85c 100644 --- a/input/reference_sets/main/Nitromethane.yml +++ b/input/reference_sets/main/Nitromethane.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.914078549463 + value: -16.99124279516223 class: ThermoData xyz_dict: coords: @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.363286906772064 + value: -16.947674606121804 class: ThermoData xyz_dict: coords: @@ -112,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.171544916953547 + value: -23.156561621570706 class: ThermoData xyz_dict: coords: @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.862866125474426 + value: -18.114843474524708 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index 40695e0df8..8282184bad 100644 --- a/input/reference_sets/main/Nitronium.yml +++ b/input/reference_sets/main/Nitronium.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 228.95540135139896 + value: 228.89832595387554 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 229.8209502532999 + value: 229.919011805478 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 211.8878387392565 + value: 211.89380642857424 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 228.74371997867962 + value: 228.5421637206722 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index a84a7187dd..9a25869e60 100644 --- a/input/reference_sets/main/Nitrooxidanyl.yml +++ b/input/reference_sets/main/Nitrooxidanyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.514760881135672 + value: 20.436214203295645 class: ThermoData xyz_dict: coords: @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.38158821593832 + value: 20.470453958601418 class: ThermoData xyz_dict: coords: @@ -80,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.467936616575822 + value: -4.457115404856116 class: ThermoData xyz_dict: coords: @@ -148,7 +148,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.56460567381465 + value: 17.301178714477032 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index f2683ccff5..16f078647b 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.199722831232782 + value: 13.152053098598389 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.472663785850068 + value: 13.522824605317725 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.0250236716662444 + value: -3.018682434702178 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.551904332192807 + value: 14.38911662781401 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..5cca8c2623 100644 --- a/input/reference_sets/main/Nitrosyl hydride.yml +++ b/input/reference_sets/main/Nitrosyl hydride.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.86980132208628 + value: 25.869422419990684 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.813786567809284 + value: 25.93528626911932 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.663819463130146 + value: 21.664218808500873 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.502673888624326 + value: 26.502312419363008 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..a56dd54a72 100644 --- a/input/reference_sets/main/Nitrous acid.yml +++ b/input/reference_sets/main/Nitrous acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.91298127056207 + value: -17.935380172565576 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.03231428089278 + value: -17.862177647568934 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.65358610745447 + value: -24.64564162296448 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.14131890988158 + value: -17.204786950630368 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrous oxide.yml b/input/reference_sets/main/Nitrous oxide.yml index 09c840e1b1..627f04a0ca 100644 --- a/input/reference_sets/main/Nitrous oxide.yml +++ b/input/reference_sets/main/Nitrous oxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 19.954753132807866 + value: 19.893096214602718 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 19.601773332167127 + value: 19.684144309574865 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.176352289393357 + value: 4.179681517144128 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.334575937249053 + value: 17.107713260587165 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index dcda859b71..d519c6a7ef 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.252591607606877 + value: 16.284298037887744 class: ThermoData xyz_dict: coords: @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.67861980356779 + value: 15.901910364680772 class: ThermoData xyz_dict: coords: @@ -80,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.0441692529154665 + value: 7.048459151857441 class: ThermoData xyz_dict: coords: @@ -148,7 +148,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.826668953180185 + value: 9.961629796034384 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitryl chloride.yml b/input/reference_sets/main/Nitryl chloride.yml index b4e684dd26..fe51f64150 100644 --- a/input/reference_sets/main/Nitryl chloride.yml +++ b/input/reference_sets/main/Nitryl chloride.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.81743603296454 + value: 2.749000241260663 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.1015462866377517 + value: 3.196856251516647 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.016526773038336 + value: -18.00449160452086 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.8194187328661473 + value: 1.607992561776348 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index 0d8152c68e..51d48d245c 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.863099070611934 + value: 22.6881539641204 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.205370028420123 + value: 23.259922420076965 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.95094533083531 + value: 59.001137277209324 class: ThermoData xyz_dict: coords: @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.073153476400556 + value: 34.567110062749855 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index 59cd928273..731f3d7f9e 100644 --- a/input/reference_sets/main/Orthodifluorobenzene.yml +++ b/input/reference_sets/main/Orthodifluorobenzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -69.2008552215521 + value: -70.07797618386005 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -70.75653321222161 + value: -70.07984898128721 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.474821095771086 + value: -9.430361505520274 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -59.0299536638116 + value: -62.29997485046014 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index 6e19930b40..50a967c93c 100644 --- a/input/reference_sets/main/Oxetane.yml +++ b/input/reference_sets/main/Oxetane.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.149195578565678 + value: -19.32405373219938 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.778998453843435 + value: -19.049279176804696 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.1805409425486848 + value: 1.1981974059608738 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.5227313007179 + value: -16.139604174307728 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index c518bdb738..4f30b0d91d 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.432632021100074 + value: -12.552844688607777 class: ThermoData xyz_dict: coords: @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.01110329968308 + value: -12.528880782523153 class: ThermoData xyz_dict: coords: @@ -112,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.9404416109883671 + value: 0.951318890980108 class: ThermoData xyz_dict: coords: @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.873299406538512 + value: -10.301919100672393 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index 47b47e453a..166a6798ff 100644 --- a/input/reference_sets/main/Oxoethenyl.yml +++ b/input/reference_sets/main/Oxoethenyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.06643136248507 + value: 42.83772235114518 class: ThermoData xyz_dict: coords: @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.63869298824704 + value: 42.78888419665224 class: ThermoData xyz_dict: coords: @@ -80,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.90643837007923 + value: 57.916530276353235 class: ThermoData xyz_dict: coords: @@ -148,7 +148,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 47.398920742645736 + value: 46.55293831601123 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index b51d2e5ba2..81c139696e 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 196.65117607827352 + value: 196.54954365083904 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 197.5078294377802 + value: 197.6452468903045 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 209.18331835019782 + value: 209.18695765816432 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 204.3160996690968 + value: 203.93638261417624 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index 18850437f3..f9c332eace 100644 --- a/input/reference_sets/main/Oxonium.yml +++ b/input/reference_sets/main/Oxonium.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 143.37801767435263 + value: 143.4693924776497 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 143.72311710472002 + value: 144.0165460581063 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 142.1034131341925 + value: 142.10518781686275 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 144.1237824809415 + value: 144.48351912769854 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index a889621e1e..675168613b 100644 --- a/input/reference_sets/main/Oxygen difluoride.yml +++ b/input/reference_sets/main/Oxygen difluoride.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.480603774347401 + value: 6.203667140803766 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.375751467407725 + value: 6.418843419418625 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.077370989639289 + value: -5.07067092008701 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.206420825410021 + value: 3.122153669600395 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index dd28c67192..ed68ea6d3d 100644 --- a/input/reference_sets/main/Ozone.yml +++ b/input/reference_sets/main/Ozone.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 37.309899825724905 + value: 37.262937530879476 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 37.37227180947868 + value: 37.43647542576346 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.998445394095043 + value: 30.002725594092265 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.98691422673292 + value: 45.81609230362177 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index da2e70ec55..76ec8941d8 100644 --- a/input/reference_sets/main/Peroxyhypochlorous acid.yml +++ b/input/reference_sets/main/Peroxyhypochlorous acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.31744106929519655 + value: -0.3271065084793637 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.24818166917362805 + value: -0.1112251146095698 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.9983815493630255 + value: -4.9867045261611995 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.8997704846777514 + value: 3.898655075475245 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index 56c8a297e1..171f17a4cd 100644 --- a/input/reference_sets/main/Peroxynitrous acid.yml +++ b/input/reference_sets/main/Peroxynitrous acid.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.5215539113331262 + value: -2.5682937462206175 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.718674491222254 + value: -2.527244336127421 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.845404068577498 + value: -14.828237245617588 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.29207378994093985 + value: 0.16295027110847085 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index f384e6111f..ee633add72 100644 --- a/input/reference_sets/main/Phenide.yml +++ b/input/reference_sets/main/Phenide.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.96240374302029 + value: 55.390550463919574 class: ThermoData xyz_dict: coords: @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.1072703816609 + value: 54.80503033162615 class: ThermoData xyz_dict: coords: @@ -156,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 127.18323596540624 + value: 127.21620208662222 class: ThermoData xyz_dict: coords: @@ -294,7 +294,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 74.15410379471388 + value: 72.05840990247705 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index 1b0db82f88..8d19340f54 100644 --- a/input/reference_sets/main/Phenol.yml +++ b/input/reference_sets/main/Phenol.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.05658918413028 + value: -21.618465939823352 class: ThermoData xyz_dict: coords: @@ -99,7 +99,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.650548004530055 + value: -21.79645644193672 class: ThermoData xyz_dict: coords: @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 41.16929684159807 + value: 41.21263570130338 class: ThermoData xyz_dict: coords: @@ -336,7 +336,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.190217501251392 + value: -8.21378986534425 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenolate.yml b/input/reference_sets/main/Phenolate.yml index 1db4d5acba..fa736e172d 100644 --- a/input/reference_sets/main/Phenolate.yml +++ b/input/reference_sets/main/Phenolate.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -37.073334477594905 + value: -37.66870659412202 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -39.23072720576407 + value: -38.49764859923322 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.717489935573894 + value: 32.75817272356168 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.74655031596134 + value: -21.906728802820183 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index 80b2a818ed..c2e4bdc037 100644 --- a/input/reference_sets/main/Phenoxy.yml +++ b/input/reference_sets/main/Phenoxy.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.449048455845515 + value: 13.855062847517278 class: ThermoData xyz_dict: coords: @@ -94,7 +94,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.995313845038828 + value: 13.738867089229 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 71.26624288946527 + value: 71.30572097721948 class: ThermoData xyz_dict: coords: @@ -316,7 +316,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.797687585212717 + value: 25.642257534656743 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index 22b24f79e4..c9b482b63c 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 81.4787707117908 + value: 80.90776828837289 class: ThermoData xyz_dict: coords: @@ -88,7 +88,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 80.06319634858062 + value: 80.78088059354545 class: ThermoData xyz_dict: coords: @@ -157,7 +157,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 138.18738268343031 + value: 138.2199965269686 class: ThermoData xyz_dict: coords: @@ -295,7 +295,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 94.59012418702807 + value: 92.51094527605119 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index bd0e3bbf90..5c9f5999ef 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.74257637640364 + value: 36.0206968222676 class: ThermoData xyz_dict: coords: @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.02221427482005 + value: 36.11190215709625 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 112.16891639073788 + value: 112.21912394356342 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.4094413874789 + value: 52.79364117335244 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenylium.yml b/input/reference_sets/main/Phenylium.yml index 5d5008b432..45d8eebdd0 100644 --- a/input/reference_sets/main/Phenylium.yml +++ b/input/reference_sets/main/Phenylium.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 272.05653134675515 + value: 271.4813194435538 class: ThermoData xyz_dict: coords: @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 271.02036732737724 + value: 271.71555623446994 class: ThermoData xyz_dict: coords: @@ -156,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 323.06713844986473 + value: 323.1036541019098 class: ThermoData xyz_dict: coords: @@ -294,7 +294,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 284.0334499765015 + value: 281.93573858287766 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index 080a835e94..3c186c473d 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -54.35553881496944 + value: -54.514382448405975 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -53.43427644233528 + value: -53.358299965379615 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.02590256181008 + value: -45.01102814315882 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -49.29944747024821 + value: -49.863710379276704 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index 9a779f34b8..d7badcaefb 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.106861485729894 + value: -11.37639960389624 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.321266924199094 + value: -11.002488594945156 class: ThermoData xyz_dict: coords: @@ -222,7 +222,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.41057887551707 + value: 18.45378624614131 class: ThermoData xyz_dict: coords: @@ -420,7 +420,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.95356067939124 + value: -9.84934909880493 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index 2c7e5ab3b9..83d0e99c69 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 132.64386165478038 + value: 132.34721569261924 class: ThermoData xyz_dict: coords: @@ -52,7 +52,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 132.37297257314967 + value: 132.63020962310915 class: ThermoData xyz_dict: coords: @@ -91,7 +91,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 159.75231481185452 + value: 159.7619938498664 class: ThermoData xyz_dict: coords: @@ -169,7 +169,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 143.47660617481688 + value: 142.3663233129205 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propanamide.yml b/input/reference_sets/main/Propanamide.yml index 81717f7a7b..9558126755 100644 --- a/input/reference_sets/main/Propanamide.yml +++ b/input/reference_sets/main/Propanamide.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -60.61338719877159 + value: -60.791547797745075 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.66804559027919 + value: -60.82742600555079 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -44.22751141129736 + value: -44.195006619391734 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -60.259525023164045 + value: -60.838245727446036 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index 5e0757024a..540021b81d 100644 --- a/input/reference_sets/main/Propane.yml +++ b/input/reference_sets/main/Propane.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.04981478102579 + value: -25.143620946483484 class: ThermoData xyz_dict: coords: @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.43105303692491 + value: -24.567203141992607 class: ThermoData xyz_dict: coords: @@ -156,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.129512960568647 + value: -14.10756556761524 class: ThermoData xyz_dict: coords: @@ -294,7 +294,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.15809990361422 + value: -24.4461937345024 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propene.yml b/input/reference_sets/main/Propene.yml index a5abb87925..af11425c87 100644 --- a/input/reference_sets/main/Propene.yml +++ b/input/reference_sets/main/Propene.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.080418488578122 + value: 4.918687255380004 class: ThermoData xyz_dict: coords: @@ -75,7 +75,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.639626857556818 + value: 5.302482723228186 class: ThermoData xyz_dict: coords: @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.864047513799783 + value: 22.882276426369764 class: ThermoData xyz_dict: coords: @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.111605469672735 + value: 8.549200524371255 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index 3eed5bb97b..99c06aafa4 100644 --- a/input/reference_sets/main/Propionaldehyde.yml +++ b/input/reference_sets/main/Propionaldehyde.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.07357207427224 + value: -45.25426621230943 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.52957223605865 + value: -44.83173199103544 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.20956473303715 + value: -26.18713764204522 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.59459559722788 + value: -41.21725351399183 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propyl.yml b/input/reference_sets/main/Propyl.yml index b77c62d9dc..0acbb54405 100644 --- a/input/reference_sets/main/Propyl.yml +++ b/input/reference_sets/main/Propyl.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.2872112004003 + value: 24.157218522143015 class: ThermoData xyz_dict: coords: @@ -82,7 +82,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.80261174355393 + value: 24.533327588204127 class: ThermoData xyz_dict: coords: @@ -146,7 +146,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.79540542709767 + value: 36.817758344858504 class: ThermoData xyz_dict: coords: @@ -274,7 +274,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.032100592082625 + value: 24.605270703455062 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..48b7bded15 100644 --- a/input/reference_sets/main/Propylene oxide.yml +++ b/input/reference_sets/main/Propylene oxide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.261620153897276 + value: -22.442592855739722 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.00465092653611 + value: -22.294536810593613 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.525928264485112 + value: -2.503006762434682 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.960838952105252 + value: -19.58371496839226 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propyne.yml b/input/reference_sets/main/Propyne.yml index ec10e8c08b..917c1f43d7 100644 --- a/input/reference_sets/main/Propyne.yml +++ b/input/reference_sets/main/Propyne.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.35262283547427 + value: 45.120580781449235 class: ThermoData xyz_dict: coords: @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.69691445315143 + value: 45.1575312290405 class: ThermoData xyz_dict: coords: @@ -112,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 71.32057095294815 + value: 71.33745213923447 class: ThermoData xyz_dict: coords: @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.497405288594365 + value: 51.65830245922332 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propynylidene.yml b/input/reference_sets/main/Propynylidene.yml index 5d2652c3ff..74b7c0f63c 100644 --- a/input/reference_sets/main/Propynylidene.yml +++ b/input/reference_sets/main/Propynylidene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 130.62404117671562 + value: 130.32300535404067 class: ThermoData xyz_dict: coords: @@ -52,7 +52,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 130.03871224649242 + value: 130.23847998098685 class: ThermoData xyz_dict: coords: @@ -130,7 +130,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 136.01899596918702 + value: 134.9052666546348 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index 99a4e34f3a..5d5997e688 100644 --- a/input/reference_sets/main/Pyridine.yml +++ b/input/reference_sets/main/Pyridine.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.522944376128564 + value: 34.051861265916266 class: ThermoData xyz_dict: coords: @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.113381187756914 + value: 33.8458214495472 class: ThermoData xyz_dict: coords: @@ -156,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 76.60512895291276 + value: 76.63554117282521 class: ThermoData xyz_dict: coords: @@ -294,7 +294,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.22057339309687 + value: 41.50373787030805 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index 56ddd0e1eb..59b84b3d18 100644 --- a/input/reference_sets/main/Pyrrolidine.yml +++ b/input/reference_sets/main/Pyrrolidine.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.4540181216601793 + value: -0.6616131499898606 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.5340272153072008 + value: -0.4525682086645991 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.073459073882415 + value: 23.10405049494165 class: ThermoData xyz_dict: coords: @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.6619969382809502 + value: -0.03831026811148468 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/S-Ethyl thioacetate.yml b/input/reference_sets/main/S-Ethyl thioacetate.yml index 17af3f2845..a634433294 100644 --- a/input/reference_sets/main/S-Ethyl thioacetate.yml +++ b/input/reference_sets/main/S-Ethyl thioacetate.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.97601057345677 + value: -56.23974743319363 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.71436139786162 + value: -54.77928697537811 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.07880735817206 + value: -28.037085163330666 class: ThermoData xyz_dict: coords: @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -48.672499517511746 + value: -49.55265923752457 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..8502c7e9d0 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='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: -63.762214644381736 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6072162239 + - -1.2774795437 + - 0.7347993038 + - - 1.3146278241 + - -0.1621524393 + - -0.2577536752 + - - 2.5087504471 + - 0.7596625565 + - -0.4697172595 + - - -0.0959740918 + - 0.8522643807 + - 0.2785383704 + - - -1.4570085927 + - -0.1827651086 + - -0.1747126372 + - - -1.3286669748 + - -1.2428379933 + - -0.7279735082 + - - -2.7991914165 + - 0.3844372736 + - 0.2126271466 + - - 0.7436570706 + - -1.9305027965 + - 0.8552570534 + - - 2.4422189611 + - -1.8844225645 + - 0.3754327322 + - - 1.8787598155 + - -0.8698139809 + - 1.711021302 + - - 1.0048833845 + - -0.5968911896 + - -1.2095465297 + - - 2.8054465126 + - 1.2468031963 + - 0.4622565735 + - - 3.3615553818 + - 0.1776207804 + - -0.8250289424 + - - 2.2926933459 + - 1.5339626319 + - -1.2066239829 + - - -3.1801267922 + - -0.1915437618 + - 1.0579539461 + - - -2.7422016355 + - 1.4343100837 + - 0.4965816472 + - - -3.4883316922 + - 0.2567350241 + - -0.6215869305 + 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: @@ -216,6 +315,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.50885685865808 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6072162239 + - -1.2774795437 + - 0.7347993038 + - - 1.3146278241 + - -0.1621524393 + - -0.2577536752 + - - 2.5087504471 + - 0.7596625565 + - -0.4697172595 + - - -0.0959740918 + - 0.8522643807 + - 0.2785383704 + - - -1.4570085927 + - -0.1827651086 + - -0.1747126372 + - - -1.3286669748 + - -1.2428379933 + - -0.7279735082 + - - -2.7991914165 + - 0.3844372736 + - 0.2126271466 + - - 0.7436570706 + - -1.9305027965 + - 0.8552570534 + - - 2.4422189611 + - -1.8844225645 + - 0.3754327322 + - - 1.8787598155 + - -0.8698139809 + - 1.711021302 + - - 1.0048833845 + - -0.5968911896 + - -1.2095465297 + - - 2.8054465126 + - 1.2468031963 + - 0.4622565735 + - - 3.3615553818 + - 0.1776207804 + - -0.8250289424 + - - 2.2926933459 + - 1.5339626319 + - -1.2066239829 + - - -3.1801267922 + - -0.1915437618 + - 1.0579539461 + - - -2.7422016355 + - 1.4343100837 + - 0.4965816472 + - - -3.4883316922 + - 0.2567350241 + - -0.6215869305 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index 253c4639bd..1a36402d18 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -196.4210477992787 + value: -196.79175983656125 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -197.55391004362852 + value: -196.69159112373276 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -150.98361336138484 + value: -150.93738479164207 class: ThermoData xyz_dict: coords: @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -183.88912515465123 + value: -185.1655184750704 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index 5abfa43d4f..ea8824ce2d 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 51.18383696310498 + value: 50.7738558013843 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 50.174366501445576 + value: 50.77287856924378 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 85.9558767139197 + value: 85.9854896007123 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 60.49862167885842 + value: 59.017420108048235 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index 9d94d73faa..57fa60041b 100644 --- a/input/reference_sets/main/Sulfanyl.yml +++ b/input/reference_sets/main/Sulfanyl.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.18385236966249 + value: 34.20461989501943 class: ThermoData xyz_dict: coords: @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.284652002635276 + value: 34.33763340995022 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.16287354125981 + value: 33.16287740395974 class: ThermoData xyz_dict: coords: @@ -106,7 +106,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.52207559091666 + value: 33.604651829325995 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfur Hexafluoride.yml b/input/reference_sets/main/Sulfur Hexafluoride.yml index 08390591cf..b954b1ad38 100644 --- a/input/reference_sets/main/Sulfur Hexafluoride.yml +++ b/input/reference_sets/main/Sulfur Hexafluoride.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -297.3839969332638 + value: -298.21262936877764 class: ThermoData xyz_dict: coords: @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -296.80807164883345 + value: -296.67230874578826 class: ThermoData xyz_dict: coords: @@ -112,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -266.7418585688302 + value: -266.7000877531663 class: ThermoData xyz_dict: coords: @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -293.5551648718546 + value: -296.7236392834749 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index fbc6b86528..f3446f5dac 100644 --- a/input/reference_sets/main/Sulfur dioxide.yml +++ b/input/reference_sets/main/Sulfur dioxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -72.88944617538252 + value: -72.93766380403076 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -71.01561800064738 + value: -70.95755975285654 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -43.62670336406156 + value: -43.62185448243758 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.26821187045023 + value: -61.44029560375642 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfur monoxide.yml b/input/reference_sets/main/Sulfur monoxide.yml index 380084eed8..c035550a11 100644 --- a/input/reference_sets/main/Sulfur monoxide.yml +++ b/input/reference_sets/main/Sulfur monoxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.3968911070012158 + value: 0.3671359491086837 class: ThermoData xyz_dict: coords: @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.161380608146088 + value: 1.1845112649854928 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.899823912888645 + value: 4.900815294188607 class: ThermoData xyz_dict: coords: @@ -106,7 +106,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.9072800119593247 + value: 2.795165009472452 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..51a2ed9c57 100644 --- a/input/reference_sets/main/Sulfur trioxide.yml +++ b/input/reference_sets/main/Sulfur trioxide.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -97.32119692114432 + value: -97.3918257673786 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -95.3632229652792 + value: -95.26574928350395 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -53.49576622561653 + value: -53.48351795426028 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -84.6203442135746 + value: -84.85620517930302 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index ca96ddc7de..63de33dec1 100644 --- a/input/reference_sets/main/Sulfuric acid.yml +++ b/input/reference_sets/main/Sulfuric acid.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -176.80894785550615 + value: -176.84167663962896 class: ThermoData xyz_dict: coords: @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -175.57986328542418 + value: -175.26952323159853 class: ThermoData xyz_dict: coords: @@ -112,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -116.42521456984363 + value: -116.39526847254974 class: ThermoData xyz_dict: coords: @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -161.79358928188614 + value: -161.82652469713474 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..e02919d715 100644 --- a/input/reference_sets/main/Sulfuryl chloride.yml +++ b/input/reference_sets/main/Sulfuryl chloride.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -87.93881151055471 + value: -88.0173941247898 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -85.85509111620682 + value: -85.77215056655349 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -50.30706761461502 + value: -50.28379060696685 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -77.1519388685646 + value: -77.37861286842865 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index fcd024ed7f..fb05512972 100644 --- a/input/reference_sets/main/Tetrachloromethane.yml +++ b/input/reference_sets/main/Tetrachloromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.207684183052375 + value: -25.373095880193105 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.816605163646265 + value: -23.761654292566284 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.993741919623469 + value: -11.967377077575435 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.30168044459982 + value: -18.855346069199317 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index 754bb9b297..5b4d9e757b 100644 --- a/input/reference_sets/main/Tetrafluoroethylene.yml +++ b/input/reference_sets/main/Tetrafluoroethylene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -162.01065877355245 + value: -162.79023299484243 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -162.42684111411148 + value: -162.2677827816768 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -142.91192327050558 + value: -142.88608338432346 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -163.5056008345713 + value: -166.49723821579036 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index 97d39fe9a3..ac587c76d0 100644 --- a/input/reference_sets/main/Tetrafluoromethane.yml +++ b/input/reference_sets/main/Tetrafluoromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -224.94224713509757 + value: -225.59459427956784 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -225.32551036496545 + value: -225.1997110338253 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -214.04805045093346 + value: -214.02891440655796 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -226.8439463987071 + value: -229.3684344588608 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..a72fc287c3 100644 --- a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.598729932039173 + value: -16.898500132568476 class: ThermoData xyz_dict: coords: @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.66205269717571 + value: -15.4931861255032 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.175930085657303 + value: 22.220884455559126 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.092191163296851 + value: -10.100967233594458 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..e87f333913 100644 --- a/input/reference_sets/main/Tetrahydro-2H-pyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-pyran.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -53.405386487471574 + value: -53.700937718711224 class: ThermoData xyz_dict: coords: @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -54.3466352798644 + value: -53.134519588411436 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.67263956896904 + value: -18.631738964494875 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -46.660838936860586 + value: -47.665352217143415 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..b19d690d28 100644 --- a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.52436897431442 + value: -16.82443300099621 class: ThermoData xyz_dict: coords: @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.61041019545669 + value: -15.433498124425698 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.494415694726502 + value: 21.53925532224107 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.563264782289528 + value: -10.572325424691153 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml index 0933cf839d..c73c009084 100644 --- a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.21186197293736 + value: -16.511443151376092 class: ThermoData xyz_dict: coords: @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.293511266857404 + value: -15.12437431696574 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.71649565255282 + value: 22.761269290710697 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.910084042616111 + value: -9.918721446320031 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index c2b7146a56..8b624f960b 100644 --- a/input/reference_sets/main/Tetrahydrofuran.yml +++ b/input/reference_sets/main/Tetrahydrofuran.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -43.858844217966926 + value: -44.09128929881046 class: ThermoData xyz_dict: coords: @@ -99,7 +99,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -44.65483136632478 + value: -43.6830010464682 class: ThermoData xyz_dict: coords: @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.463934202881322 + value: -15.436151975069293 class: ThermoData xyz_dict: coords: @@ -336,7 +336,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -38.345852557184855 + value: -39.15373910206937 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydrothiophene.yml b/input/reference_sets/main/Tetrahydrothiophene.yml index 5871b6dc2f..c378c3e202 100644 --- a/input/reference_sets/main/Tetrahydrothiophene.yml +++ b/input/reference_sets/main/Tetrahydrothiophene.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.188744280704048 + value: -9.428510066366073 class: ThermoData xyz_dict: coords: @@ -99,7 +99,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.152523894279152 + value: -8.211477383367834 class: ThermoData xyz_dict: coords: @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.8446205668734 + value: 22.87839161368278 class: ThermoData xyz_dict: coords: @@ -336,7 +336,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.188039732149104 + value: -4.003343972598583 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetramethylthiourea.yml b/input/reference_sets/main/Tetramethylthiourea.yml index 1fa21a624c..0d10774a21 100644 --- a/input/reference_sets/main/Tetramethylthiourea.yml +++ b/input/reference_sets/main/Tetramethylthiourea.yml @@ -27,7 +27,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.537178821126538 + value: 10.248196488096513 class: ThermoData xyz_dict: coords: @@ -141,7 +141,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.503931499909255 + value: 10.93228718460569 class: ThermoData xyz_dict: coords: @@ -255,7 +255,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.873117703154527 + value: 26.93257367375688 class: ThermoData xyz_dict: coords: @@ -483,7 +483,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.761198500650547 + value: 9.845855962730582 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index 783ca53fcf..bcf9fa013c 100644 --- a/input/reference_sets/main/Thietane.yml +++ b/input/reference_sets/main/Thietane.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.593573621880852 + value: 13.412406465883683 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.799338495243722 + value: 14.498402559300898 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 38.08299589801447 + value: 38.10599664329233 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.71511677796723 + value: 17.091965077962282 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Thioacetamide.yml b/input/reference_sets/main/Thioacetamide.yml index e63725df06..573b1ada89 100644 --- a/input/reference_sets/main/Thioacetamide.yml +++ b/input/reference_sets/main/Thioacetamide.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.9381165692257483 + value: 3.8152433077813925 class: ThermoData xyz_dict: coords: @@ -75,7 +75,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.447576392253828 + value: 4.035962281298475 class: ThermoData xyz_dict: coords: @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.475412271359865 + value: 13.500327082527141 class: ThermoData xyz_dict: coords: @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.958188102793111 + value: 3.568641801881873 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Thiophene.yml b/input/reference_sets/main/Thiophene.yml index 62758d1df3..75f92cae48 100644 --- a/input/reference_sets/main/Thiophene.yml +++ b/input/reference_sets/main/Thiophene.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.577939081328505 + value: 26.200212339036415 class: ThermoData xyz_dict: coords: @@ -75,7 +75,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.745052014561686 + value: 27.291006759985326 class: ThermoData xyz_dict: coords: @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 72.64625259841452 + value: 72.67455719122671 class: ThermoData xyz_dict: coords: @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 38.3164301232669 + value: 36.95014388036669 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Thiourea.yml b/input/reference_sets/main/Thiourea.yml index 0d59696d6c..67a2452d90 100644 --- a/input/reference_sets/main/Thiourea.yml +++ b/input/reference_sets/main/Thiourea.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.040608174127556 + value: 5.976628873240272 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.035105765304874 + value: 5.5310612395471495 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.206984501286538 + value: 7.234410461870958 class: ThermoData xyz_dict: coords: @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.0807717348321202 + value: 0.9247049259561274 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Toluene.yml b/input/reference_sets/main/Toluene.yml index fc19843f71..13ce8a2d4b 100644 --- a/input/reference_sets/main/Toluene.yml +++ b/input/reference_sets/main/Toluene.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.21584280393088 + value: 12.62162463658017 class: ThermoData xyz_dict: coords: @@ -111,7 +111,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.670209493646166 + value: 12.72218077286894 class: ThermoData xyz_dict: coords: @@ -200,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 76.32347139721857 + value: 76.36683433686586 class: ThermoData xyz_dict: coords: @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.048284011116184 + value: 24.899785028621586 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trichloromethyl.yml b/input/reference_sets/main/Trichloromethyl.yml index 3c5d58469c..7afa10b476 100644 --- a/input/reference_sets/main/Trichloromethyl.yml +++ b/input/reference_sets/main/Trichloromethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.335783666621312 + value: 15.185341681749696 class: ThermoData xyz_dict: coords: @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.164620765591785 + value: 16.209095898965238 class: ThermoData xyz_dict: coords: @@ -80,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.7773738967124 + value: 23.794313024484428 class: ThermoData xyz_dict: coords: @@ -148,7 +148,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.316084421670784 + value: 16.79011770428878 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index 23ef99e5a2..d3957f3e25 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -113.08098287436091 + value: -113.59694038324146 class: ThermoData xyz_dict: coords: @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -113.38696831966361 + value: -113.29500505508861 class: ThermoData xyz_dict: coords: @@ -80,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -105.63487555917364 + value: -105.62319372977484 class: ThermoData xyz_dict: coords: @@ -148,7 +148,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -116.22041811131746 + value: -118.22401202680663 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trimethylamine.yml b/input/reference_sets/main/Trimethylamine.yml index 7469d4d2b9..89c98e7f3a 100644 --- a/input/reference_sets/main/Trimethylamine.yml +++ b/input/reference_sets/main/Trimethylamine.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.734825029521337 + value: -5.823770842536607 class: ThermoData xyz_dict: coords: @@ -99,7 +99,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.43112015165119 + value: -5.4360181102211715 class: ThermoData xyz_dict: coords: @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.9247617880766195 + value: -0.8940828290289511 class: ThermoData xyz_dict: coords: @@ -336,7 +336,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.224783211042742 + value: -7.4664152350091 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trimethylthiirane.yml b/input/reference_sets/main/Trimethylthiirane.yml index 51e1902b75..04f5336c48 100644 --- a/input/reference_sets/main/Trimethylthiirane.yml +++ b/input/reference_sets/main/Trimethylthiirane.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.735987978295902 + value: -7.041460745994996 class: ThermoData xyz_dict: coords: @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.949110859290379 + value: -5.810388859557651 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.4849024426091 + value: 29.534210480570387 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.42299499809193214 + value: -0.5913619883468927 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index 982c162364..82a693cd57 100644 --- a/input/reference_sets/main/Trioxidane.yml +++ b/input/reference_sets/main/Trioxidane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.741764383408338 + value: -20.72821756290546 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.0989540953538 + value: -20.84796420850102 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.490809542475848 + value: -21.47578583272927 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.16958333258418 + value: -16.07346676918904 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index fc8e8a6900..ce6f6baa7d 100644 --- a/input/reference_sets/main/Trioxidanyl.yml +++ b/input/reference_sets/main/Trioxidanyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.170217611288017 + value: 8.152542852586475 class: ThermoData xyz_dict: coords: @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.998736895386388 + value: 8.145550439616796 class: ThermoData xyz_dict: coords: @@ -80,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.6930795609030986 + value: -3.6827339803864407 class: ThermoData xyz_dict: coords: @@ -148,7 +148,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.357023269002793 + value: 9.318844938648933 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinoxide.yml b/input/reference_sets/main/Vinoxide.yml index b32eeedfac..586da62d96 100644 --- a/input/reference_sets/main/Vinoxide.yml +++ b/input/reference_sets/main/Vinoxide.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -37.40439665349257 + value: -37.563771088402795 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -38.493038692581315 + value: -38.147997206764316 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.615981358112276 + value: -8.603142401666467 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.959339003394078 + value: -30.530343522782434 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinoxy.yml b/input/reference_sets/main/Vinoxy.yml index d3eea0f09a..63724f5f88 100644 --- a/input/reference_sets/main/Vinoxy.yml +++ b/input/reference_sets/main/Vinoxy.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.7842468692752953 + value: 3.624642275716035 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.4196997512293215 + value: 3.770121875901681 class: ThermoData xyz_dict: coords: @@ -102,7 +102,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.115680584155893 + value: 16.12890172537295 class: ThermoData xyz_dict: coords: @@ -190,7 +190,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.918236792219787 + value: 6.349450644426817 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index 8e2775cc92..f6fcdc6229 100644 --- a/input/reference_sets/main/Vinyl anion.yml +++ b/input/reference_sets/main/Vinyl anion.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 56.10097249197537 + value: 55.96469926267052 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.22432628733216 + value: 55.52403845122269 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 86.3438431351408 + value: 86.34938808420985 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 63.98370375142151 + value: 63.477080560799706 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl bromide.yml b/input/reference_sets/main/Vinyl bromide.yml index f83340bfce..bd18c0a2e9 100644 --- a/input/reference_sets/main/Vinyl bromide.yml +++ b/input/reference_sets/main/Vinyl bromide.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.80189185450972 + value: 30.816328923694524 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.187279801282212 + value: 19.642952546183867 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index f9e6ea94d2..c22bb27919 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.348858957648437 + value: -2.6583732860741365 class: ThermoData xyz_dict: coords: @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.0847827787300597 + value: -2.3478175936610235 class: ThermoData xyz_dict: coords: @@ -156,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.868366891305993 + value: 27.899836968837953 class: ThermoData xyz_dict: coords: @@ -294,7 +294,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.550137017757965 + value: 5.458744456946167 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl fluoride.yml b/input/reference_sets/main/Vinyl fluoride.yml index 3d04b30d61..5aadcf9438 100644 --- a/input/reference_sets/main/Vinyl fluoride.yml +++ b/input/reference_sets/main/Vinyl fluoride.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.08303793599566 + value: -34.354392549988 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.41523060071591 + value: -34.049588688615216 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.118392226653718 + value: -20.106302704096578 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.73465687471067 + value: -32.75936827140467 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index eb6bceef51..07a094be5d 100644 --- a/input/reference_sets/main/Vinyl.yml +++ b/input/reference_sets/main/Vinyl.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 71.26879765786747 + value: 71.13024632566325 class: ThermoData xyz_dict: coords: @@ -52,7 +52,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 71.01938513081247 + value: 71.32491651866029 class: ThermoData xyz_dict: coords: @@ -91,7 +91,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 83.97152098498778 + value: 83.97928635695452 class: ThermoData xyz_dict: coords: @@ -169,7 +169,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 74.85670448886317 + value: 74.34840071242473 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index 16f195a53d..8eef3ce21a 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 98.24666671007759 + value: 98.07318558328475 class: ThermoData xyz_dict: coords: @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 98.18382136607944 + value: 98.38069541056096 class: ThermoData xyz_dict: coords: @@ -80,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 117.97313793583598 + value: 117.97965966678828 class: ThermoData xyz_dict: coords: @@ -148,7 +148,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 104.32586074226047 + value: 103.67877013362028 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Water.yml b/input/reference_sets/main/Water.yml index f014db5596..def97479a8 100644 --- a/input/reference_sets/main/Water.yml +++ b/input/reference_sets/main/Water.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -57.443769953114874 + value: -57.386005821515056 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -57.61604518237058 + value: -57.43219685740424 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -47.6287568000208 + value: -47.62862144055959 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -53.37079645418634 + value: -53.147885572621234 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..f589c9a1e1 100644 --- a/input/reference_sets/main/cis-12-Dichloroethene.yml +++ b/input/reference_sets/main/cis-12-Dichloroethene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.405728862850724 + value: -1.6011023839783305 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.8106590137242985 + value: -0.5343608320949689 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.187596678143414 + value: 15.206446713090635 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.2815584843019 + value: 3.588396749995128 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index 1152439489..e6bb83ff41 100644 --- a/input/reference_sets/main/cyclohexene.yml +++ b/input/reference_sets/main/cyclohexene.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.7285803626614776 + value: -1.1296891688475443 class: ThermoData xyz_dict: coords: @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.7902287127778773 + value: -0.5798761341900057 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.841278654141085 + value: 45.88290419030098 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.725056057670062 + value: 6.316249108778813 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/gammaButyrolactone.yml b/input/reference_sets/main/gammaButyrolactone.yml index 5015ec89ff..77b6f8a1d0 100644 --- a/input/reference_sets/main/gammaButyrolactone.yml +++ b/input/reference_sets/main/gammaButyrolactone.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -88.37859741423077 + value: -88.70369430548979 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -89.24304505230981 + value: -88.42964613439283 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -53.559886090422 + value: -53.527476666952836 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -80.6503048332875 + value: -81.79848784808253 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/iso-Butane.yml b/input/reference_sets/main/iso-Butane.yml index 32291fa1ae..64b16f4ccc 100644 --- a/input/reference_sets/main/iso-Butane.yml +++ b/input/reference_sets/main/iso-Butane.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.13410342674075 + value: -32.28846568933206 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.679294442781824 + value: -31.59151314887612 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.917542151744305 + value: -13.883300655280014 class: ThermoData xyz_dict: coords: @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.78028870171564 + value: -30.26251159603944 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..e17a38774c 100644 --- a/input/reference_sets/main/iso-Butyl.yml +++ b/input/reference_sets/main/iso-Butyl.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.691976266692716 + value: 17.500837544139422 class: ThermoData xyz_dict: coords: @@ -100,7 +100,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.07767017254999 + value: 18.03679704977973 class: ThermoData xyz_dict: coords: @@ -179,7 +179,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 37.49816602810362 + value: 37.533027549526686 class: ThermoData xyz_dict: coords: @@ -337,7 +337,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.074027911621425 + value: 19.45281275018439 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..36562cfada 100644 --- a/input/reference_sets/main/iso-Pentane.yml +++ b/input/reference_sets/main/iso-Pentane.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.629925225821886 + value: -36.84138132778068 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -37.33423906365418 + value: -36.010572577207896 class: ThermoData xyz_dict: coords: @@ -222,7 +222,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.909410701027008 + value: -11.866354236911576 class: ThermoData xyz_dict: coords: @@ -420,7 +420,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.229592753885576 + value: -33.90241953980867 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..c7f0efb12b 100644 --- a/input/reference_sets/main/iso-Propyl.yml +++ b/input/reference_sets/main/iso-Propyl.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.367132389358638 + value: 21.240820028990434 class: ThermoData xyz_dict: coords: @@ -82,7 +82,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.84722474984536 + value: 21.576325032766643 class: ThermoData xyz_dict: coords: @@ -146,7 +146,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.8343149348776 + value: 32.85430998037322 class: ThermoData xyz_dict: coords: @@ -274,7 +274,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.131658041190658 + value: 20.708324864911287 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/meta-Xylene.yml b/input/reference_sets/main/meta-Xylene.yml index 56155bb26b..df363c1fdd 100644 --- a/input/reference_sets/main/meta-Xylene.yml +++ b/input/reference_sets/main/meta-Xylene.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {5,S} calculated_data: + ? 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: 4.2298762930083385 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5145858399 + - -1.0275461587 + - 0.0052032154 + - - 1.2196130316 + - -0.2618866658 + - -0.0080878955 + - - 0.0030209921 + - -0.9405157151 + - 0.0001646156 + - - -1.2132943316 + - -0.2723164363 + - 0.0084380845 + - - -2.5129464503 + - -1.0302335552 + - -0.0055088207 + - - -1.2032463285 + - 1.1209512817 + - 0.0103603405 + - - -0.0055140305 + - 1.8126906087 + - -0.0001292684 + - - 1.2010297324 + - 1.1260425634 + - -0.0102845761 + - - 2.5085327377 + - -1.8272790284 + - -0.7377695731 + - - 2.682253624 + - -1.4898090167 + - 0.9811876171 + - - 3.3626552513 + - -0.3756983917 + - -0.2053651207 + - - 0.0068606055 + - -2.0270608002 + - 0.0008227569 + - - -3.2157991772 + - -0.6257517475 + - 0.7251251265 + - - -2.358908888 + - -2.0855172746 + - 0.2215723345 + - - -2.990037688 + - -0.9680057916 + - -0.9867926784 + - - -2.1425375731 + - 1.6638072172 + - 0.0185953458 + - - -0.0084414025 + - 2.896619296 + - -0.0001723727 + - - 2.1359317804 + - 1.6755800017 + - -0.0181376073 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -227,6 +331,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.387686049804284 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5145858399 + - -1.0275461587 + - 0.0052032154 + - - 1.2196130316 + - -0.2618866658 + - -0.0080878955 + - - 0.0030209921 + - -0.9405157151 + - 0.0001646156 + - - -1.2132943316 + - -0.2723164363 + - 0.0084380845 + - - -2.5129464503 + - -1.0302335552 + - -0.0055088207 + - - -1.2032463285 + - 1.1209512817 + - 0.0103603405 + - - -0.0055140305 + - 1.8126906087 + - -0.0001292684 + - - 1.2010297324 + - 1.1260425634 + - -0.0102845761 + - - 2.5085327377 + - -1.8272790284 + - -0.7377695731 + - - 2.682253624 + - -1.4898090167 + - 0.9811876171 + - - 3.3626552513 + - -0.3756983917 + - -0.2053651207 + - - 0.0068606055 + - -2.0270608002 + - 0.0008227569 + - - -3.2157991772 + - -0.6257517475 + - 0.7251251265 + - - -2.358908888 + - -2.0855172746 + - 0.2215723345 + - - -2.990037688 + - -0.9680057916 + - -0.9867926784 + - - -2.1425375731 + - 1.6638072172 + - 0.0185953458 + - - -0.0084414025 + - 2.896619296 + - -0.0001723727 + - - 2.1359317804 + - 1.6755800017 + - -0.0181376073 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/n-Butane.yml b/input/reference_sets/main/n-Butane.yml index 8d15bb2c85..46b9fd1286 100644 --- a/input/reference_sets/main/n-Butane.yml +++ b/input/reference_sets/main/n-Butane.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.511163375518912 + value: -30.661623259810074 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.061221074949085 + value: -29.969204500509544 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.661298498135519 + value: -12.629945746649168 class: ThermoData xyz_dict: coords: @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.55206366742595 + value: -29.03038604590956 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..d4ca1d30af 100644 --- a/input/reference_sets/main/n-Butyl.yml +++ b/input/reference_sets/main/n-Butyl.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 19.0641331099663 + value: 18.8769863523201 class: ThermoData xyz_dict: coords: @@ -100,7 +100,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.414686624790388 + value: 19.378231788620727 class: ThermoData xyz_dict: coords: @@ -179,7 +179,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 38.146532272464995 + value: 38.17808016677036 class: ThermoData xyz_dict: coords: @@ -337,7 +337,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.81034886987639 + value: 20.192869249719916 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Heptane.yml b/input/reference_sets/main/n-Heptane.yml index 30dec1e98f..d5b0296943 100644 --- a/input/reference_sets/main/n-Heptane.yml +++ b/input/reference_sets/main/n-Heptane.yml @@ -30,7 +30,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.39259802995917 + value: -45.7153337915356 class: ThermoData xyz_dict: coords: @@ -159,7 +159,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -46.433904802679 + value: -44.630057724933984 class: ThermoData xyz_dict: coords: @@ -288,7 +288,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.295705148282595 + value: -8.238300904886291 class: ThermoData xyz_dict: coords: @@ -546,7 +546,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.57937260966398 + value: -41.63072418589295 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Hexane.yml b/input/reference_sets/main/n-Hexane.yml index aa736b795f..f91086e209 100644 --- a/input/reference_sets/main/n-Hexane.yml +++ b/input/reference_sets/main/n-Hexane.yml @@ -27,7 +27,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.50486383887376 + value: -40.76971586526554 class: ThermoData xyz_dict: coords: @@ -141,7 +141,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.38514486160045 + value: -39.82012236046378 class: ThermoData xyz_dict: coords: @@ -255,7 +255,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.757726223328453 + value: -9.708941787515707 class: ThermoData xyz_dict: coords: @@ -483,7 +483,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.6223547511325 + value: -37.48219030929543 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Octane.yml b/input/reference_sets/main/n-Octane.yml index 10b1634051..c4abd2d8a5 100644 --- a/input/reference_sets/main/n-Octane.yml +++ b/input/reference_sets/main/n-Octane.yml @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -50.59912231990548 + value: -50.97806329889636 class: ThermoData xyz_dict: coords: @@ -177,7 +177,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -51.80110476089157 + value: -49.764104836057214 class: ThermoData xyz_dict: coords: @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.856464788194031 + value: -6.790616632652647 class: ThermoData xyz_dict: coords: @@ -609,7 +609,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -44.75872098557713 + value: -45.99999567081154 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Pentane.yml b/input/reference_sets/main/n-Pentane.yml index c69c536c2b..58cfe2743c 100644 --- a/input/reference_sets/main/n-Pentane.yml +++ b/input/reference_sets/main/n-Pentane.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -35.20419558256756 + value: -35.41304713656884 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -35.92066054371819 + value: -34.58688984969169 class: ThermoData xyz_dict: coords: @@ -222,7 +222,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.208194444112753 + value: -11.168020634450741 class: ThermoData xyz_dict: coords: @@ -420,7 +420,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.3703028325711 + value: -33.04056938780102 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..106ff32517 100644 --- a/input/reference_sets/main/n-Propyl benzene.yml +++ b/input/reference_sets/main/n-Propyl benzene.yml @@ -28,7 +28,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.598089429784433 + value: 1.8885899983891885 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.7766367519646904 + value: 2.2988783582379533 class: ThermoData xyz_dict: coords: @@ -266,7 +266,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 78.72951641656738 + value: 78.79042212318139 class: ThermoData xyz_dict: coords: @@ -504,7 +504,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.65505752293076 + value: 16.124273958328246 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/neo-Pentane.yml b/input/reference_sets/main/neo-Pentane.yml index 5bd9257de7..831f7e2e58 100644 --- a/input/reference_sets/main/neo-Pentane.yml +++ b/input/reference_sets/main/neo-Pentane.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.20376858828628 + value: -40.420281683462434 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.869772000645014 + value: -39.56113505467553 class: ThermoData xyz_dict: coords: @@ -222,7 +222,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.103186509820526 + value: -14.055675136864659 class: ThermoData xyz_dict: coords: @@ -420,7 +420,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -35.8747393986748 + value: -36.55217965033669 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index f515636c36..3044b2905f 100644 --- a/input/reference_sets/main/o-Benzyne.yml +++ b/input/reference_sets/main/o-Benzyne.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 111.14649198609257 + value: 110.54052665305272 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 109.88701808138167 + value: 110.50091047960133 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 174.61141673655322 + value: 174.642578176797 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 132.88378993199956 + value: 130.65103100302773 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/sec-Butyl.yml b/input/reference_sets/main/sec-Butyl.yml index a08da1bb75..383f16ce63 100644 --- a/input/reference_sets/main/sec-Butyl.yml +++ b/input/reference_sets/main/sec-Butyl.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.697546565622872 + value: 16.511634185648255 class: ThermoData xyz_dict: coords: @@ -100,7 +100,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.02392428136024 + value: 16.992101861877433 class: ThermoData xyz_dict: coords: @@ -179,7 +179,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.6459016473901 + value: 34.67578374225185 class: ThermoData xyz_dict: coords: @@ -337,7 +337,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.43811210226276 + value: 16.82175893123717 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/t-Butyl.yml b/input/reference_sets/main/t-Butyl.yml index c9261f6802..d293db3c59 100644 --- a/input/reference_sets/main/t-Butyl.yml +++ b/input/reference_sets/main/t-Butyl.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.004486784020278 + value: 12.818738874592201 class: ThermoData xyz_dict: coords: @@ -100,7 +100,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.313232664903971 + value: 13.277672631125347 class: ThermoData xyz_dict: coords: @@ -179,7 +179,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.547000774182838 + value: 30.57658082052284 class: ThermoData xyz_dict: coords: @@ -337,7 +337,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.328179892125915 + value: 12.711960292493593 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/trans-2-Butene.yml b/input/reference_sets/main/trans-2-Butene.yml index 26a0390f24..282b70d62e 100644 --- a/input/reference_sets/main/trans-2-Butene.yml +++ b/input/reference_sets/main/trans-2-Butene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.339644954536987 + value: -2.559809645218578 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.939371230428679 + value: -2.0469223675587673 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.535372890599277 + value: 21.56317882906358 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.2380772454792317 + value: 1.4835997531448 class: ThermoData xyz_dict: coords: