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 | 33.78 | -1.5553 |
2 | 21.06 | -9.8583 |
3 | 21.13 | -7.1698 |
4 | 25.25 | -14.3054 |
5 | 19.41 | -8.7750 |
6 | 23.54 | -12.1021 |
7 | 4.20 | -17.9424 |
8 | 2.35 | -15.9143 |
9 | -0.49 | -10.2913 |
10 | 22.72 | -0.8283 |
11 | 9.94 | -16.3556 |
12 | 4.00 | -14.0984 |
13 | 2.34 | -9.8639 |
14 | 0.04 | -11.0555 |
15 | -4.34 | -9.6374 |
16 | -5.22 | -9.2211 |
17 | -1.18 | -12.6797 |
18 | -6.84 | -10.8389 |
19 | -9.44 | -8.0393 |
20 | 2.03 | -12.9560 |
21 | -1.14 | -14.6725 |
22 | 7.50 | -12.3124 |
23 | 13.59 | -11.7659 |
24 | 6.37 | -11.7319 |
25 | 6.43 | -11.7676 |
26 | 16.98 | -11.0979 |
MD | -11.03 | |
MAD | 11.03 | |
RMSD | 11.67 |