Table 1:
The amount of short-range and long-range HF exchange in the 17 studied DFT functionals. and 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 | ω | ||
---|---|---|---|---|
CIS/RPA | 84–86 | 1.0 | 1.0 | - |
B3LYP | 72–74 | 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 | 77–79 | 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 | - | - |