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.
| BPBE | BPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -2.91 | -4.5280 | -2.85 | -4.4737 |
| 2 | 19.87 | -2.0086 | 19.70 | -2.1807 |
| 3 | 5.80 | -1.3998 | 5.84 | -1.3648 |
| 4 | 1.20 | 0.2108 | 0.97 | -0.0172 |
| 5 | 0.08 | -0.8461 | 0.78 | -0.1495 |
| 6 | 3.67 | 1.0513 | 3.09 | 0.4651 |
| 7 | 10.96 | -0.1940 | 10.59 | -0.5628 |
| 8 | 19.89 | -3.0138 | 20.42 | -2.4758 |
| 9 | 8.97 | 2.0328 | 8.48 | 1.5401 |
| 10 | 0.57 | -3.0114 | 2.85 | -0.7315 |
| 11 | -8.15 | -10.0589 | -0.63 | -2.5376 |
| 12 | 51.52 | 4.5652 | 50.18 | 3.2340 |
| 13 | 39.07 | 3.0339 | 37.76 | 1.7250 |
| 14 | 24.89 | 0.6895 | 24.73 | 0.5263 |
| 15 | 7.62 | 0.3598 | 7.97 | 0.7131 |
| 16 | 8.74 | -2.0703 | 8.72 | -2.0909 |
| 17 | 25.46 | -1.5163 | 26.54 | -0.4386 |
| 18 | 10.48 | -0.6834 | 10.06 | -1.0950 |
| 19 | 3.77 | -0.8271 | 3.81 | -0.7857 |
| 20 | 17.13 | -3.1041 | 16.99 | -3.2404 |
| 21 | 1.09 | 0.1530 | 0.86 | -0.0808 |
| 22 | 4.29 | 1.0625 | 4.43 | 1.2049 |
| 23 | 4.83 | -0.4299 | 5.11 | -0.1452 |
| 24 | 11.35 | -1.1708 | 11.59 | -0.9305 |
| 25 | 24.79 | -1.7012 | 24.94 | -1.5539 |
| 26 | 16.60 | -1.5596 | 16.40 | -1.7612 |
| 27 | 58.74 | -5.4281 | 59.82 | -4.3522 |
| 28 | 31.14 | -0.0755 | 31.17 | -0.0533 |
| 29 | 11.28 | -0.6154 | 11.41 | -0.4946 |
| 30 | 9.34 | -0.1582 | 9.08 | -0.4219 |
| 31 | 14.00 | -0.0514 | 14.99 | 0.9367 |
| 32 | 4.59 | -2.5064 | 4.39 | -2.7116 |
| 33 | 11.29 | 5.6701 | 9.31 | 3.6912 |
| 34 | 8.27 | 1.0071 | 8.27 | 1.0149 |
| MD | -0.80 | -0.58 | ||
| MAD | 1.96 | 1.46 | ||
| RMSD | 2.86 | 1.91 | ||