| B3_X |
Becke88 GGA Exchange (B3LYP weighting) |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
| B88_X |
Becke88 GGA Exchange |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
| B97-D |
B97-D Pure-GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
-D2 |
Grimme’s -D2 Dispersion Correction |
| B97-D3 |
B97-D Pure-GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
-D3ZERO |
Grimme’s -D3 (zero-damping) Dispersion Correction |
| B97-D3BJ |
B97-D Pure-GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
-D3BJ |
Grimme’s -D3 (BJ-damping) Dispersion Correction |
| B97-D3M |
B97-D Pure-GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
-D3MZERO |
Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| B97-D3MBJ |
B97-D Pure-GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
-D3MBJ |
Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |
| BLYP |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
| BLYP-D |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
-D2 |
Grimme’s -D2 Dispersion Correction |
| BLYP-D3 |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
-D3ZERO |
Grimme’s -D3 (zero-damping) Dispersion Correction |
| BLYP-D3BJ |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
-D3BJ |
Grimme’s -D3 (BJ-damping) Dispersion Correction |
| BLYP-D3M |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
-D3MZERO |
Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| BLYP-D3MBJ |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
-D3MBJ |
Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |
| BP86 |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
| BP86-D |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
-D2 |
Grimme’s -D2 Dispersion Correction |
| BP86-D1 |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
-D1 |
Grimme’s -D1 Dispersion Correction |
| BP86-D3 |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
-D3ZERO |
Grimme’s -D3 (zero-damping) Dispersion Correction |
| BP86-D3BJ |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
-D3BJ |
Grimme’s -D3 (BJ-damping) Dispersion Correction |
| BP86-D3M |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
-D3MZERO |
Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| BP86-D3MBJ |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
-D3MBJ |
Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |
| 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 |
— |
— |
— |
— |
— |
— |
— |
— |
| HCTH120-D3 |
HCTH120 Pure-GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
-D3ZERO |
Grimme’s -D3 (zero-damping) Dispersion Correction |
| HCTH120-D3BJ |
HCTH120 Pure-GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
-D3BJ |
Grimme’s -D3 (BJ-damping) Dispersion Correction |
| HCTH147 |
HCTH147 Pure-GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
| HCTH407 |
HCTH407 Pure-GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
| LYP_C |
LYP Correlation |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
| 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 |
| PBE-D1 |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
-D1 |
Grimme’s -D1 Dispersion Correction |
| PBE-D3 |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
-D3ZERO |
Grimme’s -D3 (zero-damping) Dispersion Correction |
| PBE-D3BJ |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
-D3BJ |
Grimme’s -D3 (BJ-damping) Dispersion Correction |
| PBE-D3M |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
-D3MZERO |
Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| PBE-D3MBJ |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
-D3MBJ |
Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |
| PBEA_C |
New Implementation of PBEC in wPBEc-sr. |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
| 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 |
— |
— |
— |
— |
— |
— |
— |
— |
| PW92A_C |
New Implementation of PW92C in wPBEc-sr. |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
| RPBE_X |
RPBE GGA Exchange Hole (Parameter Free) |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
| SOGGA |
Second Order GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
| SOGGA_X |
Second Order GGA Exchange Hole (Parameter Free) |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
| wPBE_C |
Short-Range PBE Correlation Functional |
Y |
— |
— |
— |
0.500000 |
— |
— |
— |
— |
| wPW92_C |
Short-Range PW92 Correlation Functional |
Y |
— |
— |
— |
0.300000 |
— |
— |
— |
— |
