DFT Method |
DFT Method |
M05-2X/6-31G(d) 2),
SMD |
M05-2X/6-31G(d) 2), SMD |
M05-2X/6-31G(d)
2), SMD |
PBE0/6-31+G(d)
2), CPCM |
PBE0/6-31+G(d)
2), CPCM |
PBE0/6-31+G(d)
2), CPCM |
|
|
Et 3)
ΔG≠
|
MA
ΔH≠
|
VB
ΔG≠
|
Et
ΔG≠
|
MA
ΔH≠
|
VB
ΔG≠
|
GGA |
PW91PW91 |
16.6 |
- |
14.0 |
16.4 |
- |
14.5 |
|
HCTH407 |
16.1 |
- |
- |
16.0 |
- |
- |
|
HCTH |
16.1 |
- |
- |
16.0 |
- |
- |
meta-GGA |
tHCTH |
16.3 |
- |
14.3 |
16.2 |
- |
14.5 |
|
TPSSTPSS |
16.4 |
- |
13.9 |
16.4 |
- |
14.4 |
Hybrid
|
M06
BHandH
|
17.5
17.8
|
13.6
13.6
|
14.4
15.5
|
16.4
16.7
|
13.6
14.1
|
14.8
17.3
|
|
mPW1PW91 |
17.2 |
13.3 |
- |
16.5 |
13.1 |
- |
|
HSEh1PBE |
17.0 |
13.4 |
- |
16.3 |
13.6 |
- |
|
mPW3PBE |
17.0 |
13.3 |
- |
16.5 |
13.6 |
- |
|
LC-ωPBE |
17.6 |
14.2 |
- |
16.5 |
14.1 |
- |
|
TPSSh |
16.6 |
- |
14.0 |
16.4 |
- |
14.3 |
|
B971 |
17.0 |
- |
16.1 |
16.4 |
- |
15.8 |
|
B98 |
17.1 |
- |
15.4 |
16.5 |
- |
15.1 |
|
B1B95 |
17.2 |
- |
16.1 |
16.6 |
- |
16.1 |
|
mPW1PBE |
17.1 |
13.4 |
- |
16.5 |
13.6 |
- |
|
PBE0 |
17.0 |
13.0 |
- |
16.4 |
13.6 |
- |
|
M06-HF |
17.2 |
12.7 |
13.8 |
14.9 |
- |
- |
|
M06-2X |
17.8 |
13.5 |
14.9 |
16.3 |
12.4 |
14.3 |
|
tHCTHhyb |
17.1 |
- |
15.6 |
16.6 |
- |
15.3 |
|
M05-2X |
17.9 |
12.9 |
16.0 |
16.5 |
11.8 |
15.9 |
DFT-D3 |
BPBE |
16.2 |
12.4 |
14.9 |
16.1 |
- |
- |
|
M06-2X |
17.9 |
13.6 |
14.8 |
16.6 |
12.5 |
14.3 |
|
PBE0 |
17.0 |
13.5 |
15.3 |
16.1 |
- |
- |
|
PBEPBE |
16.4 |
13.1 |
13.8 |
16.1 |
- |
- |
|
LC-ωPBE |
17.5 |
13.6 |
16.4 |
16.5 |
12.6 |
17.9 |
DFT-D3BJ |
B3PW91 |
16.8 |
13.5 |
15.4 |
16.1 |
- |
- |
|
PBE0 |
17.1 |
13.0 |
15.1 |
16.5 |
12.7 |
16.0 |
|
BPBE |
15.7 |
- |
- |
15.7 |
- |
- |
|
PBEPBE |
16.2 |
12.8 |
14.2 |
16.1 |
- |
- |
Experiment4,27
|
Experiment4,27
|
17.2 |
12.1±1.4 |
15.9±0.1 |
17.2 |
12.1±1.4 |
15.9±0.1 |