|
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 |