functional D2 D3 D3BJ Reference
GGA BP86 36,37
B97D 38
PW91PW91 PBEPBE
39 40
HCTH 41,42,43
HCTH407 41,42,43
BLYP 36
BPBE 36,40
Meta-GGA TPSSTPSS 44
M06L 45
tHCTH 46
Hybrid M06 47
B3LYP 48,49
B3P86 50
B3PW91 51
B1B95 52
mPW1PW91 53,54
mPW1LYP 53,55
mPW1PBE 40,53
mPW3PBE 40,53
B98 54
B971 41
B972 56
PBE0 57
B1LYP 58
O3LYP 59
M062X 47
tHCTHhyb 46
HSEh1PBE 60,61
ωB97XD 62
ωB97 63
TPSSh 44,64
X3LYP 65
LC-ωPBE 66,67
CAM-B3LYP 68
BMK 69
BHandH 70
M06-HF 71,72
BHandHLYP 70
M05-2X 73
M05 74