B3LYP |
B3LYP Hybrid-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
— |
B3LYP-D |
B3LYP Hybrid-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
-D2 |
Grimme’s -D2 Dispersion Correction |
B3LYP5 |
B3LYP5 Hybrid-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
— |
B3LYP5-D |
B3LYP5 Hybrid-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
-D2 |
Grimme’s -D2 Dispersion Correction |
B3_X |
Becke88 GGA Exchange (B3LYP weighting) |
Y |
— |
— |
— |
— |
— |
— |
— |
B88_X |
Becke88 GGA Exchange |
Y |
— |
— |
— |
— |
— |
— |
— |
B97-0 |
B97-0 Hybrid-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.194300 |
— |
— |
— |
— |
B97-1 |
B97-1 Hybrid-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.210000 |
— |
— |
— |
— |
B97-2 |
B97-2 Hybrid-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.210000 |
— |
— |
— |
— |
B97-D |
B97-D Pure-GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
-D2 |
Grimme’s -D2 Dispersion Correction |
BLYP |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
BLYP-D |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
-D2 |
Grimme’s -D2 Dispersion Correction |
BP86 |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
FT97 |
FT97 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
FT97B_X |
Filitov and Theil 1997 Exchange |
Y |
— |
— |
— |
— |
— |
— |
— |
FT97_C |
FT97 Correlation (Involves Ei functions) |
Y |
— |
— |
— |
— |
— |
— |
— |
HCTH |
HCTH Pure-GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
HCTH120 |
HCTH120 Pure-GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
HCTH147 |
HCTH147 Pure-GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
HCTH407 |
HCTH407 Pure-GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
LYP_C |
LYP Correlation |
Y |
— |
— |
— |
— |
— |
— |
— |
M05 |
Heavily Parameterized Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
— |
M05-2X |
Heavily Parameterized Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.560000 |
— |
— |
— |
— |
P86_C |
P86 Correlation (PZ81 LSDA + P86 GGA) |
Y |
— |
— |
— |
— |
— |
— |
— |
PBE |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
PBE-D |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
-D2 |
Grimme’s -D2 Dispersion Correction |
PBE0 |
PBE0 Hybrid GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
— |
PBESOL_X |
PBEsol GGA Exchange Hole (Parameter Free) |
Y |
— |
— |
— |
— |
— |
— |
— |
PBE_C |
PBE Correlation |
Y |
— |
— |
— |
— |
— |
— |
— |
PBE_X |
PBE GGA Exchange Hole (Parameter Free) |
Y |
— |
— |
— |
— |
— |
— |
— |
PW91 |
PW91 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
PW91_C |
PW91 Correlation |
Y |
— |
— |
— |
— |
— |
— |
— |
PW91_X |
PW91 Parameterized GGA Exchange |
Y |
— |
— |
— |
— |
— |
— |
— |
wB88_X |
B88 Short-Range GGA Exchange (HJS Model) |
Y |
— |
0.300000 |
— |
— |
— |
— |
— |
wB97 |
Parameterized LRC B97 GGA XC Functional |
Y |
— |
0.400000 |
— |
— |
— |
— |
— |
wB97X |
Parameterized Hybrid LRC B97 GGA XC Functional |
Y |
— |
0.400000 |
0.157706 |
— |
— |
— |
— |
wB97X-D |
Parameterized Hybrid LRC B97 GGA XC Functional with Dispersion |
Y |
— |
0.200000 |
0.222036 |
— |
— |
-CHG |
Chai and Head-Gordon Dispersion Correction |
wBLYP |
BLYP SR-XC Functional (HJS Model) |
Y |
— |
0.300000 |
— |
— |
— |
— |
— |
wPBE |
PBE SR-XC Functional (HJS Model) |
Y |
— |
0.400000 |
— |
— |
— |
— |
— |
wPBE0 |
PBE0 SR-XC Functional (HJS Model) |
Y |
— |
0.300000 |
0.250000 |
— |
— |
— |
— |
wPBE_X |
PBE Short-Range GGA Exchange (HJS Model) |
Y |
— |
0.300000 |
— |
— |
— |
— |
— |
wPBEsol |
PBEsol SR-XC Functional (HJS Model) |
Y |
— |
0.400000 |
— |
— |
— |
— |
— |
wPBEsol0 |
PBEsol0 SR-XC Functional (HJS Model) |
Y |
— |
0.300000 |
0.250000 |
— |
— |
— |
— |
wPBEsol_X |
PBEsol Short-Range GGA Exchange (HJS Model) |
Y |
— |
0.300000 |
— |
— |
— |
— |
— |