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.
| revPBE38 | revPBE38-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -0.37 | 1.5327 | -2.16 | -0.2566 |
| 2 | 6.61 | -1.1295 | 4.87 | -2.8658 |
| 3 | -75.26 | -11.4587 | -76.14 | -12.3360 |
| 4 | -0.13 | 1.8054 | -2.40 | -0.4640 |
| 5 | 3.12 | -0.2509 | 0.13 | -3.2370 |
| 6 | -66.73 | -9.5793 | -68.58 | -11.4301 |
| MD | -3.18 | -5.10 | ||
| MAD | 4.29 | 5.10 | ||
| RMSD | 6.19 | 7.09 | ||