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.
| revPBE | revPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 1.04 | 0.4401 | 0.65 | 0.0476 |
| 2 | 1.08 | 0.4646 | 0.65 | 0.0316 |
| 3 | 2.28 | 1.3191 | 1.03 | 0.0684 |
| 4 | 3.86 | 1.0474 | 2.76 | -0.0572 |
| 5 | 1.08 | 0.4857 | 0.62 | 0.0261 |
| 6 | 1.12 | 0.5154 | 0.64 | 0.0363 |
| 7 | 2.37 | 1.4391 | 0.99 | 0.0556 |
| 8 | 2.23 | 1.0522 | 1.25 | 0.0697 |
| 9 | 2.19 | 0.8916 | 1.37 | 0.0687 |
| 10 | 3.56 | 2.3113 | 1.32 | 0.0670 |
| 11 | 3.83 | 1.1973 | 2.56 | -0.0724 |
| 12 | 3.89 | 1.1455 | 2.67 | -0.0651 |
| 13 | 4.86 | 1.5724 | 3.25 | -0.0290 |
| 14 | 5.17 | 2.0822 | 2.95 | -0.1282 |
| 15 | 6.96 | 2.0400 | 4.77 | -0.1591 |
| MD | 1.20 | 0.00 | ||
| MAD | 1.20 | 0.07 | ||
| RMSD | 1.34 | 0.07 | ||