All results were obtained with the def2-QZVP basis set.
For each data point of the subset, the actual result in Eh and the
deviation from the reference value (Res. - Ref.; in kcal/mol) are given.
At the end of the table, mean (MD), mean absolute (MAD) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
B3PW91 | B3PW91-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -16.68 | -1.4840 | -16.26 | -1.0561 |
2 | -2.68 | -4.5822 | -2.12 | -4.0234 |
3 | 5.26 | -1.5433 | 5.64 | -1.1578 |
4 | -3.02 | -10.0211 | -1.96 | -8.9570 |
5 | -1.37 | -1.4667 | -0.68 | -0.7752 |
6 | 0.03 | -1.3708 | 0.67 | -0.7307 |
7 | -4.80 | -1.6034 | -4.27 | -1.0663 |
8 | -2.62 | -1.3191 | -2.17 | -0.8709 |
9 | -3.28 | -1.4765 | -2.84 | -1.0357 |
10 | -19.50 | -1.9956 | -19.18 | -1.6797 |
11 | -11.61 | -1.6063 | -11.26 | -1.2643 |
12 | -10.61 | -2.0081 | -10.41 | -1.8082 |
13 | -7.70 | -1.3976 | -7.30 | -0.9987 |
14 | -7.84 | -1.5428 | -7.44 | -1.1386 |
15 | -8.04 | -1.4403 | -7.59 | -0.9901 |
16 | -7.86 | -1.4601 | -7.42 | -1.0225 |
17 | -4.38 | -1.3850 | -3.85 | -0.8497 |
18 | -5.06 | -1.1616 | -4.91 | -1.0136 |
19 | -14.06 | -2.0590 | -13.77 | -1.7698 |
20 | 3.60 | -1.1037 | 3.95 | -0.7477 |
21 | -14.90 | -2.2999 | -14.45 | -1.8459 |
22 | -13.04 | -1.9396 | -12.74 | -1.6404 |
23 | -11.38 | -2.7781 | -10.97 | -2.3676 |
24 | -15.25 | -2.4521 | -14.56 | -1.7565 |
25 | -5.19 | -1.8851 | -4.68 | -1.3790 |
26 | -5.42 | -1.5209 | -4.97 | -1.0691 |
27 | -4.61 | -1.9143 | -4.27 | -1.5650 |
28 | -7.65 | -1.7469 | -7.19 | -1.2948 |
29 | -8.34 | -2.1373 | -7.73 | -1.5260 |
30 | -5.78 | -1.5773 | -5.59 | -1.3866 |
31 | -0.08 | -0.7785 | 0.09 | -0.6119 |
32 | -12.76 | -1.9551 | -12.47 | -1.6674 |
33 | -10.48 | -2.0799 | -10.13 | -1.7344 |
34 | 1.44 | -1.2618 | 1.71 | -0.9875 |
35 | -11.22 | -1.8155 | -11.00 | -1.6047 |
36 | -1.57 | -1.5699 | -0.98 | -0.9769 |
37 | -5.02 | -2.1193 | -4.48 | -1.5790 |
38 | -27.59 | -5.0891 | -27.10 | -4.5981 |
39 | -28.68 | -4.5775 | -27.98 | -3.8850 |
40 | -30.47 | -5.0725 | -29.74 | -4.3425 |
41 | -15.81 | -2.7104 | -15.61 | -2.5115 |
42 | -10.56 | -4.1620 | -9.19 | -2.7892 |
43 | -3.67 | -1.3661 | -2.89 | -0.5905 |
MD | -2.25 | -1.78 | ||
MAD | 2.25 | 1.78 | ||
RMSD | 2.76 | 2.31 |