From ba73373010bb8ae660ebbeb629d555bfb5370141 Mon Sep 17 00:00:00 2001
From: Mark Payne <ampayne@mit.edu>
Date: Mon, 11 May 2020 18:53:06 -0400
Subject: [PATCH] Fixup: Ground state electron configuration errors

---
 input/reference_sets/main/2-Propynylidyne.yml   | 2 +-
 input/reference_sets/main/Chloromethylene.yml   | 2 +-
 input/reference_sets/main/Dichloromethylene.yml | 2 +-
 input/reference_sets/main/Difluoromethylene.yml | 2 +-
 input/reference_sets/main/Ethylidyne.yml        | 2 +-
 input/reference_sets/main/Fluoromethylene.yml   | 2 +-
 input/reference_sets/main/Fluoromethylidyne.yml | 2 +-
 input/reference_sets/main/Hydroxymethylene.yml  | 2 +-
 input/reference_sets/main/Propadienylidene.yml  | 2 +-
 input/reference_sets/main/Vinylidene.yml        | 2 +-
 10 files changed, 10 insertions(+), 10 deletions(-)

diff --git a/input/reference_sets/main/2-Propynylidyne.yml b/input/reference_sets/main/2-Propynylidyne.yml
index 16428cb93e..2c9b43ae52 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: 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
index 4afb78fb12..d10589565d 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: 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
index 8879cffa2e..d0cbda170d 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: 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
index a7cc07fd55..ba54fa5241 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: 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
index 5f586b74d1..38430414f4 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: 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
index 5d99969c05..a590b7e6c3 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: 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
index 13add25151..bd0e6ade56 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: 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
index cb686d0c6f..a0ea04c395 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: 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
index 4a26d03480..c31526899f 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: 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
index b4adc8a13e..01cbafe4b5 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: 151.26470259253026
+        value: 103.9427117761624
       class: ThermoData
     xyz_dict:
       coords: