comments out wb97xd3/def2tzvp data for Li2O

since best not used for BACs while
we have so limited Li data and LiOH is better choice

input/reference_sets/main/Dilithium Oxide.yml

@@ -33,35 +33,35 @@ calculated_data:
   #     - Li
   #     - O
   #     - Li
-  LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'):
-    class: CalculatedDataEntry
-    thermo_data:
-      H298:
-        class: ScalarQuantity
-        units: kcal/mol
-        value: -31.34597418576132
-      class: ThermoData
-    xyz_dict:
-      coords:
-        class: np_array
-        object:
-        - - 0.0
-          - -0.0002411
-          - 1.61588149
-        - - 0.0
-          - 0.00016106
-          - -6.93e-06
-        - - 0.0
-          - -0.00024108
-          - -1.61589521
-      isotopes:
-      - 7
-      - 16
-      - 7
-      symbols:
-      - Li
-      - O
-      - Li
+  # LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'):
+  #   class: CalculatedDataEntry
+  #   thermo_data:
+  #     H298:
+  #       class: ScalarQuantity
+  #       units: kcal/mol
+  #       value: -31.34597418576132
+  #     class: ThermoData
+  #   xyz_dict:
+  #     coords:
+  #       class: np_array
+  #       object:
+  #       - - 0.0
+  #         - -0.0002411
+  #         - 1.61588149
+  #       - - 0.0
+  #         - 0.00016106
+  #         - -6.93e-06
+  #       - - 0.0
+  #         - -0.00024108
+  #         - -1.61589521
+  #     isotopes:
+  #     - 7
+  #     - 16
+  #     - 7
+  #     symbols:
+  #     - Li
+  #     - O
+  #     - Li
 charge: 0
 class: ReferenceSpecies
 datetime: 2021-09-25 15:51