Changed quotation marks format to match main

ssun30 · Sep 9, 2024 · b67ee8e · b67ee8e
1 parent 9010adc
commit b67ee8e
Showing 1 changed file with 27 additions and 27 deletions.
diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py
@@ -424,38 +424,38 @@
     },
     # calculated using Gaussian 16
     "LevelOfTheory(method='g4',software='gaussian')": {
-        'H': -0.500004,
-        'N': -54.572250,
-        'O': -74.968901,
-        'C': -37.83417,
-        'P': -341.13463,
-        'S': -397.98018,
-        'Cl': -460.013636,
-        'F': -99.703566,
-        'Br': -2573.58537,
-        'B': -24.645233,
+        "H": -0.500004,
+        "N": -54.572250,
+        "O": -74.968901,
+        "C": -37.83417,
+        "P": -341.13463,
+        "S": -397.98018,
+        "Cl": -460.013636,
+        "F": -99.703566,
+        "Br": -2573.58537,
+        "B": -24.645233,
     },
     # g4 atom energies taken from [J. Chem. Phys. 126, 084108 (2007); doi: 10.1063/1.2436888]
     # "LevelOfTheory(method='g4',software='gaussian')": {
-    #     'H': -0.50142,
-    #     'N': -54.57367,
-    #     'O': -75.04550,
-    #     'C': -37.83417,
-    #     'P': -341.13463,
-    #     'S': -397.98018,
-    #     'Cl': -460.01505,
-    #     'F': -99.70498,
-    #     'Br': -2573.58537,
-    #     'B': -24.64665,
+    #     "H": -0.50142,
+    #     "N": -54.57367,
+    #     "O": -75.04550,
+    #     "C": -37.83417,
+    #     "P": -341.13463,
+    #     "S": -397.98018,
+    #     "Cl": -460.01505,
+    #     "F": -99.70498,
+    #     "Br": -2573.58537,
+    #     "B": -24.64665,
     # calculated using Gaussian 16 with GD3 dispersion
     "LevelOfTheory(method='m062x-d3',basis='jun-cc-pvtz',software='gaussian')": {
-        'H': -0.49813588717679524,
-        'N': -54.587423613280166,
-        'O': -75.06579209968129 + SOC['O'],
-        'C': -37.84283423642995 + SOC['C'],
-        'Cl': -460.14102245588464 + SOC['Cl'],
-        'F': -99.73219425452456 + SOC['F'],
-        'Br': -2574.1981614882384 + SOC['Br'],
+        "H": -0.49813588717679524,
+        "N": -54.587423613280166,
+        "O": -75.06579209968129 + SOC["O"],
+        "C": -37.84283423642995 + SOC["C"],
+        "Cl": -460.14102245588464 + SOC["Cl"],
+        "F": -99.73219425452456 + SOC["F"],
+        "Br": -2574.1981614882384 + SOC["Br"],
     },
     # * indicates that the grid size used in the [QChem] electronic
     # structure calculation utilized 75 radial points and 434 angular points