functional |
type |
refs |
BP86 |
GGA |
[14a, 14b] |
HCTH93 |
GGA |
[15] |
HCTH147 |
GGA |
[15] |
HCTH(407) |
GGA |
[15] |
B97D |
GGA |
[16] |
PBEPBE |
GGA |
[4] |
BLYP |
GGA |
[14a,17] |
mPWPW91 |
GGA |
[18] |
PW91PW91 |
GGA |
[5] |
VSXC |
GGA |
[19] |
tHCTH |
GGA |
[20] |
TPSSTPSS |
GGA |
[7] |
M06-L |
GGA |
[21] |
PBE1PBE |
HGGA |
[4] |
B3LYP |
HGGA |
[14a, 17, 22, 23] |
B3PW91 |
HGGA |
[14c, 24] |
B3P86 |
HGGA |
[14b, 14c] |
mPW1PW91 |
HGGA |
[18] |
mPW1PBE |
HGGA |
[4, 18] |
mPW1LYP |
HGGA |
[18, 18] |
mPW3PBE |
HGGA |
[4, 18] |
B98 |
HGGA |
[23] |
B971 |
HGGA |
[15] |
B972 |
HGGA |
[25] |
B1LYP |
HGGA |
[17, 26] |
O3LYP |
HGGA |
[17, 27] |
X3LYP |
HGGA |
[14a, 17, 24, 28] |
BHandH |
HGGA |
[14a, 17] |
BHandLYP |
HGGA |
[14a, 17] |
HSEh1PBE |
HGGA |
[29] |
HSE2PBE |
HGGA |
[30] |
HSE1PBE |
HGGA |
[31] |
PBEh1PBE |
HGGA |
[4, 32] |
B1B95 |
HGGA |
[14a, 27] |
BMK |
HGGA |
[33] |
M06 |
HGGA |
[21a, 34] |
M06-2X |
HGGA |
[21a, 34] |
M06HF |
HGGA |
[21a, 35] |
TPSSh |
HGGA |
[36] |
tHCTHhyb |
HGGA |
[37] |
wB97 |
LR-HGGA |
[23b, 38] |
wB97X |
LR-HGGA |
[38] |
wB97XD |
LR-HGGA |
[23b, 39] |
LC-wPBE |
LR-HGGA |
[40] |
CAM-B3LYP |
LR-HGGA |
[41] |