Merge pull request #402 from ReactionMechanismGenerator/refdb_correct…

…ions Reference database corrections
ReactionMechanismGenerator · Apr 28, 2020 · 5e411fc · 5e411fc
2 parents 8482f12 + dfee599
commit 5e411fc
Show file tree

Hide file tree

Showing 3 changed files with 13 additions and 162 deletions.
diff --git a/input/reference_sets/main/Bromofluoromethane.yml b/input/reference_sets/main/Bromofluoromethane.yml
diff --git a/input/reference_sets/main/Dinitrogen dioxide.yml b/input/reference_sets/main/Dinitrogen dioxide.yml
@@ -11,24 +11,24 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: 61.9022178309892
+        value: 42.1384750201032
       class: ThermoData
     xyz_dict:
       coords:
         class: np_array
         object:
-        - - 1.7562573254
-          - -0.11125283589999997
-          - 0.10237003999999997
-        - - 0.5430836993
-          - -0.0399046657
-          - 0.1275879637
-        - - -0.543083709
-          - 0.0399047752
-          - -0.1275880057
-        - - -1.7562573157
-          - 0.1112527262
-          - -0.1023699979
+        - - 1.6662469432
+          - -0.1024431763
+          - 0.0337055878
+        - - 0.5312424355
+          - -0.024632855299999996
+          - -0.11480881989999998
+        - - 0.3380517243
+          - 0.0907318637
+          - -1.9470706107
+        - - 1.4162228077
+          - 0.0495853245
+          - -2.3368879394
       isotopes:
       - 16
       - 14

diff --git a/input/reference_sets/main/Mercaptomethyl.yml b/input/reference_sets/main/Mercaptomethyl.yml