Name |
Description |
GGA? |
Meta? |
X_LRC? |
X_Hybrid? |
C_LRC? |
C_Hybrid? |
C_SCS? SS/OS |
Dispersion? |
Dispersion Description |
|---|---|---|---|---|---|---|---|---|---|---|
B86BPBE |
B86BPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
B97-D |
B97-D GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
B97-D3BJ |
B97-D3BJ GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
B97-D3MBJ |
B97-D3MBJ GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
B97-GGA1 |
B97-GGA1 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
B973C |
B97-3c GGA-based 3C composite method with a TZ basis set, D3 and short-range basis set correction. (10.1063/1.5012601) |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
BLYP |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
BLYP-D3BJ2B |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BLYP-D3BJATM |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BLYP-D3MBJ2B |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BLYP-D3MBJATM |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BLYP-D3MZERO2B |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BLYP-D3MZEROATM |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BLYP-D3ZERO2B |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BLYP-D3ZEROATM |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BLYP-NL |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
BOP |
BOP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
BOP-D3BJ2B |
BOP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BOP-D3BJATM |
BOP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BOP-D3ZERO2B |
BOP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BOP-D3ZEROATM |
BOP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BP86 |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
BP86-D3BJ2B |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BP86-D3BJATM |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BP86-D3MBJ2B |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BP86-D3MBJATM |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BP86-D3MZERO2B |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BP86-D3MZEROATM |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BP86-D3ZERO2B |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BP86-D3ZEROATM |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BP86-NL |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
BP86-VWN |
BP86 GGA XC Functional based on VWN5 corr. & more accurate ftilde value |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
EDF1 |
EDF1 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
FT97 |
FT97 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
GAM |
GAM GGA Minessota Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
HCTH120 |
HCTH120 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
HCTH120-D3BJ2B |
HCTH120-d3bj2b GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
HCTH120-D3BJATM |
HCTH120-d3bjatm GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
HCTH120-D3ZERO2B |
HCTH120-d3zero2b GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
HCTH120-D3ZEROATM |
HCTH120-d3zeroatm GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
HCTH147 |
HCTH147 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
HCTH407 |
HCTH407 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
HCTH407-D3BJ2B |
HCTH407-d3bj2b GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
HCTH407-D3BJATM |
HCTH407-d3bjatm GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
HCTH407-D3ZERO2B |
HCTH407-d3zero2b GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
HCTH407-D3ZEROATM |
HCTH407-d3zeroatm GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
HCTH407P |
HCTH407P GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
HCTH93 |
HCTH93 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
HCTHP14 |
HCTHP14 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
HCTHP76 |
HCTHP76 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
KT2 |
KT2 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
MOHLYP |
MOHLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
MOHLYP2 |
MOHLYP2 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
MPWLYP1W |
mPWLYP1W GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
MPWPW |
mPWPW GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
N12 |
N12 nonseparable GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
N12-D3BJ2B |
N12 nonseparable GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
N12-D3BJATM |
N12 nonseparable GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
N12-D3ZERO2B |
N12 nonseparable GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
N12-D3ZEROATM |
N12 nonseparable GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
OBLYP-D |
OBLYP-D GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
OP-PBE |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
OPBE-D |
OPBE-D GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
OPWLYP-D |
OPWLYP-D GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
PBE-D3BJ2B |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-D3BJATM |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-D3MBJ2B |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-D3MBJATM |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-D3MZERO2B |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-D3MZEROATM |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-D3ZERO2B |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-D3ZEROATM |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-NL |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
PBE-SOL |
Perdew, Burke & Ernzerhof exchange (solids) |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
PBE-SOL-D3BJ2B |
Perdew, Burke & Ernzerhof exchange (solids) |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-SOL-D3BJATM |
Perdew, Burke & Ernzerhof exchange (solids) |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-SOL-D3ZERO2B |
Perdew, Burke & Ernzerhof exchange (solids) |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-SOL-D3ZEROATM |
Perdew, Burke & Ernzerhof exchange (solids) |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE1W |
PBE1W GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
PBELYP1W |
PBELYP1W GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
PW86PBE |
PW86PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
PW91 |
PW91 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
PW91-D3BJ2B |
PW91 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PW91-D3BJATM |
PW91 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
REVPBE |
revPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
REVPBE-D3BJ2B |
revPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
REVPBE-D3BJATM |
revPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
REVPBE-D3ZERO2B |
revPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
REVPBE-D3ZEROATM |
revPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
REVPBE-NL |
revPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
RPBE |
RPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
RPBE-D3BJ2B |
RPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
RPBE-D3BJATM |
RPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
RPBE-D3ZERO2B |
RPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
RPBE-D3ZEROATM |
RPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
SOGGA |
SOGGA Exchange + PBE Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
SOGGA11 |
SOGGA11 Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
TH-FC |
TH-FC GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
TH-FCFO |
TH-FCFO GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
TH-FCO |
TH-FCO GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
TH-FL |
TH-FL GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
TH1 |
TH1 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
TH2 |
TH2 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
TH3 |
TH3 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
TH4 |
TH4 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
VV10 |
VV10 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
XLYP |
XLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
XLYP-D3BJ2B |
XLYP-d3bj2b GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
XLYP-D3BJATM |
XLYP-d3bjatm GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
XLYP-D3ZERO2B |
XLYP-d3zero2b GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
XLYP-D3ZEROATM |
XLYP-d3zeroatm GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
