fixup! Add B3LYP-D3BJ/def2-TZVP calculations

Author: Colin Grambow

input/reference_sets/main/(E)-Diazene.yml

@@ -45,7 +45,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: 48.355478338135704
+        value: 48.35547833813569
       class: ThermoData
     xyz_dict:
       coords:
@@ -79,7 +79,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: 48.53000981324569
+        value: 48.53000981324568
       class: ThermoData
     xyz_dict:
       coords:

input/reference_sets/main/(Methylthio)cyclopentane.yml

@@ -353,7 +353,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: 3.078657397996334
+        value: 3.0786573979963348
       class: ThermoData
     xyz_dict:
       coords:

input/reference_sets/main/(Methylthio)ethane.yml

@@ -93,7 +93,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: -14.623110993742424
+        value: -14.62311099374242
       class: ThermoData
     xyz_dict:
       coords:
@@ -241,7 +241,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: -8.087336082230843
+        value: -8.08733608223085
       class: ThermoData
     xyz_dict:
       coords:

input/reference_sets/main/(R)-(-)-2-Butanol.yml

@@ -22,7 +22,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: -66.51426848592075
+        value: -66.51426848592074
       class: ThermoData
     xyz_dict:
       coords:

input/reference_sets/main/1-(Methylthio)butane.yml

@@ -25,7 +25,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: -22.60485428891931
+        value: -22.604854288919302
       class: ThermoData
     xyz_dict:
       coords:

input/reference_sets/main/1-Butene.yml

@@ -93,7 +93,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: 1.5373363598832561
+        value: 1.5373363598832557
       class: ThermoData
     xyz_dict:
       coords:

input/reference_sets/main/1-Butyne.yml

@@ -17,7 +17,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: 43.301083419407306
+        value: 43.30108341940729
       class: ThermoData
     xyz_dict:
       coords:

input/reference_sets/main/1-Methylcyclopentene.yml

@@ -23,7 +23,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: 3.8174611279979596
+        value: 3.8174611279979587
       class: ThermoData
     xyz_dict:
       coords:

input/reference_sets/main/1-Methylethenyl.yml

@@ -16,7 +16,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: 62.04496940545484
+        value: 62.04496940545483
       class: ThermoData
     xyz_dict:
       coords:

input/reference_sets/main/1-Pentanethiol.yml

@@ -25,7 +25,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: -24.507485560668414
+        value: -24.507485560668407
       class: ThermoData
     xyz_dict:
       coords: