From 7c1ad6134cb27ccb5badc0a86a84609bcace2d48 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Mon, 24 Jul 2023 20:15:09 +0300 Subject: [PATCH] Added freq scaling factor for wb97m-v//def2-tzvp --- input/quantum_corrections/data.py | 1 + 1 file changed, 1 insertion(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 5ba8dedf64..ecc13b9969 100644 --- 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]