Mean Errors (kcal/mol) for the NHTBH38/04 and HTBH38/04 Databases.
|
Methods |
Non-Hydrogen Transfer (38) |
|
Hydrogen Transfer (38) |
|
Total (76) |
|
Weighted Average |
||||
|
MSE |
MUE |
|
MSE |
MUE |
|
MSE |
MUE |
|
MSE |
MUE |
|
|
Pure DFT or |
|
||||||||||
|
VSXC |
-4.82 |
5.21 |
|
-4.86 |
4.87 |
|
-4.84 |
5.04 |
|
-4.63 |
5.00 |
|
mPWKCIS |
-7.82 |
7.92 |
|
-7.47 |
7.47 |
|
-7.65 |
7.70 |
|
-7.61 |
7.71 |
|
TPSSKCIS |
-8.11 |
8.22 |
|
-7.01 |
7.01 |
|
-7.56 |
7.62 |
|
-7.65 |
7.75 |
|
BB95 |
-7.91 |
7.95 |
|
-8.14 |
8.14 |
|
-8.02 |
8.05 |
|
-7.90 |
7.94 |
|
mPWPW91 |
-8.29 |
8.41 |
|
-8.43 |
8.43 |
|
-8.36 |
8.42 |
|
-8.16 |
8.27 |
|
BLYP |
-9.06 |
9.09 |
|
-7.52 |
7.52 |
|
-8.29 |
8.31 |
|
-8.49 |
8.52 |
|
TPSS |
-8.90 |
8.95 |
|
-7.71 |
7.71 |
|
-8.31 |
8.33 |
|
-8.49 |
8.54 |
|
PBE |
-8.43 |
8.53 |
|
-9.32 |
9.32 |
|
-8.87 |
8.92 |
|
-8.54 |
8.64 |
|
BP86 |
-8.71 |
8.83 |
|
-9.16 |
9.16 |
|
-8.93 |
8.99 |
|
-8.75 |
8.86 |
|
mPWLYP |
-9.36 |
9.40 |
|
-8.56 |
8.56 |
|
-8.96 |
8.98 |
|
-9.03 |
9.06 |
|
LSDA |
-12.35 |
12.55 |
|
-17.72 |
17.72 |
|
-15.04 |
15.13 |
|
-13.72 |
13.90 |
|
Hybrid DFT |
|
|
|
|
|||||||
|
MPW1K |
0.46 |
1.77 |
|
-0.60 |
1.32 |
|
-0.07 |
1.55 |
|
0.16 |
1.73 |
|
BHandHLYP |
0.62 |
2.07 |
|
0.95 |
2.73 |
|
0.79 |
2.40 |
|
0.68 |
2.28 |
|
B97-2 |
-1.43 |
2.23 |
|
-3.09 |
3.24 |
|
-2.26 |
2.74 |
|
-1.76 |
2.54 |
|
mPW1PW91 |
-2.75 |
3.23 |
|
-3.54 |
3.55 |
|
-3.15 |
3.39 |
|
-2.93 |
3.37 |
|
B98 |
-2.96 |
3.40 |
|
-4.16 |
4.16 |
|
-3.56 |
3.78 |
|
-3.15 |
3.57 |
|
B97-1 |
-3.05 |
3.47 |
|
-4.40 |
4.40 |
|
-3.72 |
3.93 |
|
-3.25 |
3.65 |
|
PBE1PBE |
-3.03 |
3.52 |
|
-4.22 |
4.22 |
|
-3.63 |
3.87 |
|
-3.33 |
3.76 |
|
X3LYP |
-4.27 |
4.44 |
|
-3.98 |
4.09 |
|
-4.12 |
4.26 |
|
-4.19 |
4.38 |
|
B3LYP |
-4.42 |
4.58 |
|
-4.13 |
4.23 |
|
-4.28 |
4.40 |
|
-4.32 |
4.50 |
|
O3LYP |
-1.78 |
5.07 |
|
-3.97 |
4.06 |
|
-2.88 |
4.57 |
|
-2.66 |
4.76 |
|
Hybrid |
|
|
|
|
|||||||
|
BB1K |
0.44 |
1.42 |
|
-0.57 |
1.16 |
|
-0.06 |
1.29 |
|
0.13 |
1.37 |
|
MPWB1K |
0.35 |
1.46 |
|
-0.85 |
1.29 |
|
-0.25 |
1.37 |
|
0.00 |
1.45 |
|
MPWKCIS1K |
0.38 |
1.66 |
|
0.14 |
1.71 |
|
0.26 |
1.68 |
|
0.30 |
1.73 |
|
B1B95 |
-2.05 |
2.27 |
|
-2.80 |
2.80 |
|
-2.42 |
2.53 |
|
-2.27 |
2.45 |
|
MPW1B95 |
-1.94 |
2.31 |
|
-3.02 |
3.02 |
|
-2.48 |
2.66 |
|
-2.24 |
2.54 |
|
MPW1KCIS |
-4.54 |
4.74 |
|
-4.39 |
4.41 |
|
-4.47 |
4.57 |
|
-4.45 |
4.64 |
|
TPSS1KCIS |
-5.35 |
5.54 |
|
-4.69 |
4.69 |
|
-5.02 |
5.11 |
|
-5.06 |
5.24 |
|
TPSSh |
-6.84 |
6.92 |
|
-5.97 |
5.97 |
|
-6.40 |
6.44 |
|
-6.55 |
6.62 |
|
Ab initio WFT |
|
||||||||||
|
QCISD(T) |
0.14 |
0.98 |
|
1.15 |
1.24 |
|
0.65 |
1.11 |
|
0.47 |
1.02 |
|
QCISD |
1.89 |
1.92 |
|
2.73 |
2.81 |
|
2.31 |
2.36 |
|
2.11 |
2.16 |
|
MP4SDQ |
4.12 |
4.14 |
|
3.89 |
3.89 |
|
4.01 |
4.02 |
|
4.25 |
4.26 |
|
MP2 |
5.27 |
5.46 |
|
3.69 |
4.14 |
|
4.48 |
4.80 |
|
5.23 |
5.52 |
|
MP3 |
5.96 |
5.96 |
|
4.44 |
4.44 |
|
5.20 |
5.20 |
|
5.70 |
5.70 |
|
HF |
8.21 |
9.14 |
|
13.29 |
13.66 |
|
10.75 |
11.40 |
|
9.38 |
10.25 |
a This is calculated by using 1/4 times MSE (or MUE) for heavy-atom transfer reaction barrier heights plus 1/4 times MSE (or MUE) for SN2 reaction barrier heights plus 1/4 times MSE (or MUE) for unimolecular and association reaction barrier heights plus 1/4 times MSE (or MUE) for hydrogen transfer reaction barrier heights