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. Author manuscript; available in PMC: 2021 Jan 14.
Published in final edited form as: J Chem Theory Comput. 2019 Dec 26;16(1):587–600. doi: 10.1021/acs.jctc.9b00823

Table 1:

The amount of short-range and long-range HF exchange in the 17 studied DFT functionals. CHFsr and CHFsr is the amount of HF exchange in the short-range (sr) and long-range (lr) regime, respectively. The ω values of the error function of the range-separated functionals are also given.

Functional Reference CHFsr CHFlr ω
CIS/RPA   8486 1.0 1.0 -
B3LYP   7274 0.2 - -
BHLYP   92 0.5 - -
CAM-B3LYP   70 0.19 0.65 0.33
CAMh-B3LYP this work 0.19 0.50 0.33
BP86   7779 0 - -
PBE   88,89 0 - -
PBE0   91 0.25 - -
PBE50   88,89,91 0.5 - -
ωPBE   82,94 0 1.0 x.z
ωhPBE0 this work 0.25 0.50 x.s
ωPBEh   82 0.20 1.0 x.d
ωB97X   81 0.157706 1.0 x.d
ωB97X-D   71 0.222036 1.0 x.d
BNL   95,96 0 1.0 -
M06-2X   93 0.54 - -
M11   97 0.428 1.0 -
M11-L   90 0 - -