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changes to reference set calculated data
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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
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mjohnson541 authored and ssun30 committed Sep 19, 2024
1 parent 25287fc commit f0a60d2
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Showing 416 changed files with 2,471 additions and 1,601 deletions.
8 changes: 4 additions & 4 deletions input/reference_sets/main/(E)-Diazene.yml
Original file line number Diff line number Diff line change
Expand Up @@ -11,7 +11,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 48.479753141609
value: 48.50735900142238
class: ThermoData
xyz_dict:
coords:
Expand Down Expand Up @@ -45,7 +45,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 48.14528957063687
value: 48.39031338389712
class: ThermoData
xyz_dict:
coords:
Expand Down Expand Up @@ -79,7 +79,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 39.06896480058277
value: 39.07021459240232
class: ThermoData
xyz_dict:
coords:
Expand Down Expand Up @@ -147,7 +147,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 45.15878198432827
value: 45.26902726885248
class: ThermoData
xyz_dict:
coords:
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8 changes: 4 additions & 4 deletions input/reference_sets/main/(Methylamino)methyl.yml
Original file line number Diff line number Diff line change
Expand Up @@ -17,7 +17,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 37.077057854121264
value: 37.009912942767215
class: ThermoData
xyz_dict:
coords:
Expand Down Expand Up @@ -76,7 +76,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 36.36331480188426
value: 37.01430367667037
class: ThermoData
xyz_dict:
coords:
Expand Down Expand Up @@ -135,7 +135,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 38.40366419739117
value: 38.424236441653534
class: ThermoData
xyz_dict:
coords:
Expand Down Expand Up @@ -253,7 +253,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 33.4348590737371
value: 33.24577985511759
class: ThermoData
xyz_dict:
coords:
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8 changes: 4 additions & 4 deletions input/reference_sets/main/(Methylthio)cyclopentane.yml
Original file line number Diff line number Diff line change
Expand Up @@ -26,7 +26,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: -16.495820932589332
value: -16.849797638973225
class: ThermoData
xyz_dict:
coords:
Expand Down Expand Up @@ -135,7 +135,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: -16.717858220491976
value: -15.316053778413469
class: ThermoData
xyz_dict:
coords:
Expand Down Expand Up @@ -244,7 +244,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 28.626736761989527
value: 28.678697947471527
class: ThermoData
xyz_dict:
coords:
Expand Down Expand Up @@ -462,7 +462,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: -8.28893095596843
value: -9.485383701565482
class: ThermoData
xyz_dict:
coords:
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8 changes: 4 additions & 4 deletions input/reference_sets/main/(Methylthio)ethane.yml
Original file line number Diff line number Diff line change
Expand Up @@ -19,7 +19,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: -15.842128193613782
value: -15.95931830749007
class: ThermoData
xyz_dict:
coords:
Expand Down Expand Up @@ -93,7 +93,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: -15.549301372017155
value: -14.68739359808327
class: ThermoData
xyz_dict:
coords:
Expand Down Expand Up @@ -167,7 +167,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: -0.06939965552106969
value: -0.03876908767403879
class: ThermoData
xyz_dict:
coords:
Expand Down Expand Up @@ -315,7 +315,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: -13.122639683232586
value: -13.475391333495283
class: ThermoData
xyz_dict:
coords:
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8 changes: 4 additions & 4 deletions input/reference_sets/main/(R)-(-)-2-Butanol.yml
Original file line number Diff line number Diff line change
Expand Up @@ -22,7 +22,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: -70.41962199444518
value: -70.59512613662581
class: ThermoData
xyz_dict:
coords:
Expand Down Expand Up @@ -111,7 +111,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: -71.14998239602224
value: -70.02525847120039
class: ThermoData
xyz_dict:
coords:
Expand Down Expand Up @@ -200,7 +200,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: -43.882573244447734
value: -43.84215125983354
class: ThermoData
xyz_dict:
coords:
Expand Down Expand Up @@ -378,7 +378,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: -65.03056600830972
value: -65.57503610313861
class: ThermoData
xyz_dict:
coords:
Expand Down
8 changes: 4 additions & 4 deletions input/reference_sets/main/(Z)-2-Pentene.yml
Original file line number Diff line number Diff line change
Expand Up @@ -22,7 +22,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: -5.778208583786122
value: -6.05560776532249
class: ThermoData
xyz_dict:
coords:
Expand Down Expand Up @@ -111,7 +111,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: -6.5563830352725665
value: -5.4238033769497305
class: ThermoData
xyz_dict:
coords:
Expand Down Expand Up @@ -200,7 +200,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 24.419949124682425
value: 24.456896995210336
class: ThermoData
xyz_dict:
coords:
Expand Down Expand Up @@ -378,7 +378,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: -0.22450483732154158
value: -1.1695814712147294
class: ThermoData
xyz_dict:
coords:
Expand Down
8 changes: 4 additions & 4 deletions input/reference_sets/main/1-(Methylthio)butane.yml
Original file line number Diff line number Diff line change
Expand Up @@ -25,7 +25,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: -26.203310994754386
value: -26.434434027009253
class: ThermoData
xyz_dict:
coords:
Expand Down Expand Up @@ -129,7 +129,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: -26.20954657187774
value: -24.879196591279353
class: ThermoData
xyz_dict:
coords:
Expand Down Expand Up @@ -233,7 +233,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 2.256397309234609
value: 2.304713435671284
class: ThermoData
xyz_dict:
coords:
Expand Down Expand Up @@ -441,7 +441,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: -21.537307860859332
value: -22.27108162090455
class: ThermoData
xyz_dict:
coords:
Expand Down
8 changes: 4 additions & 4 deletions input/reference_sets/main/1-Butanethiol.yml
Original file line number Diff line number Diff line change
Expand Up @@ -22,7 +22,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: -22.743042526164093
value: -22.91754625746175
class: ThermoData
xyz_dict:
coords:
Expand Down Expand Up @@ -111,7 +111,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: -22.64897702379266
value: -21.559813087574213
class: ThermoData
xyz_dict:
coords:
Expand Down Expand Up @@ -200,7 +200,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 1.0388857476747673
value: 1.0779145552093061
class: ThermoData
xyz_dict:
coords:
Expand Down Expand Up @@ -378,7 +378,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: -19.145780078467748
value: -19.689312135340895
class: ThermoData
xyz_dict:
coords:
Expand Down
8 changes: 4 additions & 4 deletions input/reference_sets/main/1-Butene.yml
Original file line number Diff line number Diff line change
Expand Up @@ -19,7 +19,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 0.5007216646516718
value: 0.2803367560306485
class: ThermoData
xyz_dict:
coords:
Expand Down Expand Up @@ -93,7 +93,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: -0.11445109270768154
value: 0.7862697478099777
class: ThermoData
xyz_dict:
coords:
Expand Down Expand Up @@ -167,7 +167,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 24.77669407399796
value: 24.805738631354473
class: ThermoData
xyz_dict:
coords:
Expand Down Expand Up @@ -315,7 +315,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 5.471213365466294
value: 4.716624846257518
class: ThermoData
xyz_dict:
coords:
Expand Down
8 changes: 4 additions & 4 deletions input/reference_sets/main/1-Butyne.yml
Original file line number Diff line number Diff line change
Expand Up @@ -17,7 +17,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 40.71869552748857
value: 40.42846700075887
class: ThermoData
xyz_dict:
coords:
Expand Down Expand Up @@ -81,7 +81,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 39.89361097080379
value: 40.58986934372455
class: ThermoData
xyz_dict:
coords:
Expand Down Expand Up @@ -145,7 +145,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 73.21221879612494
value: 73.23924872183542
class: ThermoData
xyz_dict:
coords:
Expand Down Expand Up @@ -273,7 +273,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 48.93001879785262
value: 47.89903892723148
class: ThermoData
xyz_dict:
coords:
Expand Down
8 changes: 4 additions & 4 deletions input/reference_sets/main/1-Hydroxyethyl.yml
Original file line number Diff line number Diff line change
Expand Up @@ -16,7 +16,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: -13.192979381992512
value: -13.28657501446801
class: ThermoData
xyz_dict:
coords:
Expand Down Expand Up @@ -70,7 +70,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: -13.715879135013065
value: -13.17004624249362
class: ThermoData
xyz_dict:
coords:
Expand Down Expand Up @@ -124,7 +124,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: -0.056404004710740356
value: -0.03791092689771976
class: ThermoData
xyz_dict:
coords:
Expand Down Expand Up @@ -232,7 +232,7 @@ calculated_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: -11.500178486629933
value: -11.798846349770198
class: ThermoData
xyz_dict:
coords:
Expand Down
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