Fixup: Ground state electron configuration errors

ReactionMechanismGenerator · May 11, 2020 · ba73373 · ba73373
1 parent bb31740
commit ba73373
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Showing 10 changed files with 10 additions and 10 deletions.
diff --git 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: 210.391167535331
+        value: 180.71015556076162
       class: ThermoData
     xyz_dict:
       coords:

diff --git 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: 92.35061705006974
+        value: 78.49641154478488
       class: ThermoData
     xyz_dict:
       coords:

diff --git 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: 83.8094413307521
+        value: 56.272470163423826
       class: ThermoData
     xyz_dict:
       coords:

diff --git 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: 22.25972794778787
+        value: -39.869501381866755
       class: ThermoData
     xyz_dict:
       coords:

diff --git 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: 163.63919198041512
+        value: 125.34223865354399
       class: ThermoData
     xyz_dict:
       coords:

diff --git 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: 60.96752299412459
+        value: 39.93472716474311
       class: ThermoData
     xyz_dict:
       coords:

diff --git 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: 144.22581943802194
+        value: 61.5103484515064
       class: ThermoData
     xyz_dict:
       coords:

diff --git 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: 67.35381862938954
+        value: 31.265434577295615
       class: ThermoData
     xyz_dict:
       coords:

diff --git 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: 177.92459036686597
+        value: 141.50844324226676
       class: ThermoData
     xyz_dict:
       coords:

diff --git 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: 151.26470259253026
+        value: 103.9427117761624
       class: ThermoData
     xyz_dict:
       coords: