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.
oTPSS | oTPSS-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -30.50 | 1.3370 | -31.76 | 0.0828 |
2 | -1.25 | -1.1925 | -0.45 | -0.3949 |
3 | 35.64 | -1.6281 | 36.04 | -1.2250 |
4 | -13.48 | 5.4629 | -16.51 | 2.4338 |
5 | -41.91 | 6.3594 | -43.83 | 4.4396 |
6 | -30.07 | 14.9864 | -37.94 | 7.1169 |
7 | -26.35 | -1.9460 | -27.54 | -3.1408 |
8 | 38.64 | -1.7571 | 37.65 | -2.7530 |
9 | -12.23 | 2.3725 | -15.62 | -1.0184 |
10 | 21.50 | 2.6995 | 18.60 | -0.2020 |
11 | -21.08 | 9.7161 | -28.51 | 2.2864 |
12 | 16.19 | -1.4095 | 15.13 | -2.4747 |
MD | 2.92 | 0.43 | ||
MAD | 4.24 | 2.30 | ||
RMSD | 5.89 | 3.00 |