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.
TPSS0 | TPSS0-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -32.87 | -1.0290 | -33.75 | -1.9090 |
2 | 1.35 | 1.4090 | 1.91 | 1.9650 |
3 | 41.56 | 4.2880 | 41.84 | 4.5672 |
4 | -19.64 | -0.6978 | -21.78 | -2.8362 |
5 | -44.51 | 3.7624 | -45.96 | 2.3129 |
6 | -42.22 | 2.8412 | -47.87 | -2.8137 |
7 | -26.45 | -2.0535 | -27.33 | -2.9275 |
8 | 37.20 | -3.1959 | 36.48 | -3.9200 |
9 | -14.36 | 0.2388 | -16.94 | -2.3403 |
10 | 18.78 | -0.0234 | 16.73 | -2.0672 |
11 | -25.89 | 4.9093 | -31.29 | -0.4918 |
12 | 14.63 | -2.9742 | 13.64 | -3.9584 |
MD | 0.62 | -1.20 | ||
MAD | 2.29 | 2.68 | ||
RMSD | 2.76 | 2.88 |