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
ssun30 · Sep 19, 2024 · ffe6214 · ffe6214
1 parent 62ddf07
commit ffe6214
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diff --git 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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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: