method Energy barrier Energy barrier Energy barrier Reaction energy Reaction energy Reaction energy
ΔE ΔH ΔG ΔE ΔH ΔG
DLPNO-CCSD(T) 9.51 9.58 9.91 –26.11 –25.77 –35.11
PBE1PBE 76.67 76.76 76.09 48.24 49.02 38.22
M06-2X 18.02 18.08 17.66 14.80 15.41 5.64
BMK 9.84 10.36 8.36 –12.38 –10.85 –23.97
B1B95 6.04 5.65 7.33 –22.76 –22.04 –32.88
wB97XD 6.63 6.63 7.33 –17.61 –16.66 –27.80
mPW1PBE 4.13 3.69 5.04 –25.57 –24.77 –35.67
CAM-B3LYP 5.61 5.79 4.85 –20.21 –19.38 –30.31
HSE1PBE 4.04 4.13 3.49 –24.65 –23.86 –34.71
HSEh1PBE 4.03 4.13 3.46 –24.66 –23.87 –34.71
mPW1PW91 4.00 4.13 3.27 –25.77 –24.96 –35.94
M06 3.40 3.46 3.26 –24.59 –23.86 –34.59
B972 2.43 2.54 1.86 –32.44 –31.55 –42.90
B3PW91 2.13 2.18 1.82 –32.49 –31.65 –42.79
B98 1.79 1.83 1.63 –30.13 –29.34 –40.41
mPW1LYP 2.06 2.14 1.54 –27.17 –26.38 –37.25
B971 1.68 1.76 0.88 –30.04 –29.24 –40.39
tHCTHhyb 0.44 0.42 0.42 –35.71 –34.84 –46.46
B3LYP 0.81 0.83 0.37 –34.00 –33.16 –44.47
VSXC –0.06 –0.14 0.10 –32.51 –31.23 –43.55
HCTH93 –0.47 –0.75 0.09 –54.85 –53.89 –65.39
TPSSh 0.02 –0.13 0.03 –37.67 –36.92 –47.39
wB97X 0.00 0.00 0.00 –23.45 –22.70 –33.18
HCTH147 –0.41 –0.73 –0.05 –50.43 –49.55 –60.80
HCTH(407) –0.47 –0.66 –0.09 –50.17 –49.13 –60.84
O3LYP 0.18 0.25 –0.21 –43.71 –42.77 –54.44
M06-L –0.18 –0.02 –1.02 –38.84 –38.05 –49.18
tHCTH –0.35 –0.10 –2.16 –48.67 –47.12 –61.53