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.
| rPW86PBE | rPW86PBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -30.34 | 1.5025 | -31.05 | 0.7915 |
| 2 | -1.90 | -1.8378 | -1.45 | -1.3942 |
| 3 | 35.66 | -1.6077 | 35.89 | -1.3801 |
| 4 | -10.80 | 8.1359 | -12.56 | 6.3850 |
| 5 | -40.75 | 7.5244 | -41.98 | 6.2868 |
| 6 | -29.45 | 15.6085 | -34.17 | 10.8869 |
| 7 | -25.88 | -1.4846 | -26.62 | -2.2151 |
| 8 | 39.16 | -1.2439 | 38.60 | -1.7998 |
| 9 | -13.32 | 1.2835 | -15.60 | -0.9998 |
| 10 | 19.82 | 1.0218 | 18.29 | -0.5083 |
| 11 | -21.79 | 9.0110 | -26.33 | 4.4697 |
| 12 | 16.40 | -1.2039 | 15.73 | -1.8699 |
| MD | 3.06 | 1.55 | ||
| MAD | 4.29 | 3.25 | ||
| RMSD | 6.22 | 4.44 | ||