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