Added freq scaling factor for wb97m-v//def2-tzvp

ReactionMechanismGenerator · Jul 24, 2023 · 7c1ad61 · 7c1ad61
1 parent 75fabcb
commit 7c1ad61
Showing 1 changed file with 1 addition and 0 deletions.
diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py
@@ -795,6 +795,7 @@
              "LevelOfTheory(method='m062x',basis='def2tzvpp')": 0.983,  # [1] Table 3, [3]
              "LevelOfTheory(method='m08so',basis='mg3s*')": 0.995,  # [1] Table 3, taken as 'M08-SO/MG3S'
              "LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem')": 1.014,  # [4]
+             "LevelOfTheory(method='wb97m-v',basis='def2-tzvp',software='qchem')": 0.992,  # [4]
              "LevelOfTheory(method='wb97xd',basis='augccpvtz',software='gaussian')": 0.988,  # [3], taken as 'ωB97X-D/maug-cc-pVTZ'
              "LevelOfTheory(method='wb97xd',basis='6311++g(d,p)',software='gaussian')": 0.988,  # [4]
              "LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian')": 0.988,  # [4]