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.
revPBE0 | revPBE0-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 1.86 | -7.9516 | 7.42 | -2.3879 |
2 | 3.56 | -6.0976 | 7.76 | -1.8971 |
3 | 2.70 | -8.6688 | 8.64 | -2.7260 |
4 | 2.46 | -6.5834 | 6.99 | -2.0520 |
5 | 4.22 | -4.4870 | 7.31 | -1.4038 |
6 | 5.24 | -5.6677 | 9.14 | -1.7693 |
7 | 3.89 | -9.1609 | 10.33 | -2.7151 |
8 | 4.58 | -7.3087 | 9.63 | -2.2613 |
9 | 3.53 | -9.9970 | 10.43 | -3.1036 |
10 | 1.66 | -9.7685 | 8.52 | -2.9091 |
11 | 0.78 | -12.1897 | 9.08 | -3.8854 |
12 | 1.47 | -11.2957 | 9.57 | -3.1982 |
13 | 3.40 | -7.8319 | 8.80 | -2.4337 |
14 | 1.87 | -8.2941 | 7.55 | -2.6087 |
15 | -2.14 | -17.1901 | 9.70 | -5.3454 |
16 | 0.20 | -2.1816 | 0.17 | -2.2072 |
17 | 6.11 | -4.5645 | 8.17 | -2.5023 |
18 | 2.23 | -4.1228 | 3.54 | -2.8098 |
19 | 7.96 | -6.9167 | 11.63 | -3.2483 |
20 | 2.52 | -8.1304 | 6.61 | -4.0399 |
21 | 4.00 | -6.1051 | 6.67 | -3.4371 |
22 | 1.61 | -7.5238 | 5.46 | -3.6656 |
23 | 3.87 | -6.6073 | 7.04 | -3.4418 |
24 | 3.68 | -6.1421 | 6.37 | -3.4542 |
25 | 6.21 | -13.0872 | 12.91 | -6.3921 |
26 | -4.43 | -14.1049 | 3.03 | -6.6385 |
27 | 3.65 | -11.5384 | 9.36 | -5.8259 |
28 | 13.94 | -12.1107 | 20.15 | -5.9008 |
29 | 10.40 | -13.0511 | 17.48 | -5.9720 |
30 | 11.79 | -16.1653 | 21.00 | -6.9618 |
31 | 11.82 | -13.5940 | 20.16 | -5.2519 |
32 | 14.83 | -12.7287 | 19.14 | -8.4206 |
33 | 19.67 | -19.8868 | 28.92 | -10.6403 |
34 | 11.27 | -21.1478 | 21.17 | -11.2541 |
35 | 24.64 | -26.7960 | 38.94 | -12.4979 |
36 | 25.75 | -21.3140 | 32.73 | -14.3325 |
MD | -10.56 | -4.71 | ||
MAD | 10.56 | 4.71 | ||
RMSD | 11.88 | 5.67 |