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 |