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.
SPW92 | ||
---|---|---|
# | Result | Res. - Ref. |
1 | 6.44 | 7.3979 |
2 | -11.30 | -9.2699 |
3 | 17.29 | 19.8370 |
4 | -1.99 | 1.8868 |
5 | -21.07 | -14.0636 |
6 | -11.72 | -1.7604 |
7 | -39.25 | -19.1176 |
8 | -41.92 | -16.5519 |
9 | -29.19 | -2.7725 |
10 | -27.36 | -0.5081 |
11 | -14.50 | 11.8258 |
12 | -39.11 | -9.8797 |
13 | -52.25 | -19.5224 |
14 | -50.06 | -16.1548 |
15 | -67.61 | -28.7385 |
16 | -46.47 | 0.6131 |
17 | -59.34 | -10.9169 |
18 | -63.85 | -3.3788 |
19 | -89.97 | -25.1896 |
20 | -60.07 | 8.6489 |
21 | -58.46 | 22.2780 |
22 | -137.04 | -27.9820 |
23 | -132.62 | 1.6668 |
24 | -193.88 | -42.3136 |
25 | -208.93 | 3.7731 |
MD | -6.81 | |
MAD | 13.04 | |
RMSD | 16.76 |