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.
| revSSB | revSSB-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -17.86 | -2.6577 | -17.63 | -2.4342 |
| 2 | -5.87 | -7.7663 | -5.65 | -7.5492 |
| 3 | 2.88 | -3.9240 | 3.02 | -3.7816 |
| 4 | -3.93 | -10.9261 | -3.54 | -10.5415 |
| 5 | -2.08 | -2.1820 | -1.80 | -1.8973 |
| 6 | -0.68 | -2.0816 | -0.42 | -1.8244 |
| 7 | -5.22 | -2.0232 | -5.03 | -1.8329 |
| 8 | -3.32 | -2.0202 | -3.16 | -1.8605 |
| 9 | -3.82 | -2.0202 | -3.64 | -1.8399 |
| 10 | -20.51 | -3.0069 | -20.36 | -2.8649 |
| 11 | -12.50 | -2.4985 | -12.35 | -2.3482 |
| 12 | -11.96 | -3.3608 | -11.88 | -3.2773 |
| 13 | -8.57 | -2.2692 | -8.38 | -2.0782 |
| 14 | -8.91 | -2.6111 | -8.71 | -2.4127 |
| 15 | -9.08 | -2.4844 | -8.87 | -2.2732 |
| 16 | -8.75 | -2.3526 | -8.55 | -2.1500 |
| 17 | -4.95 | -1.9512 | -4.74 | -1.7376 |
| 18 | -6.19 | -2.2880 | -6.14 | -2.2387 |
| 19 | -15.34 | -3.3385 | -15.24 | -3.2364 |
| 20 | 3.11 | -1.5904 | 3.24 | -1.4604 |
| 21 | -16.22 | -3.6225 | -16.04 | -3.4403 |
| 22 | -14.93 | -3.8340 | -14.79 | -3.6892 |
| 23 | -13.43 | -4.8341 | -13.27 | -4.6737 |
| 24 | -16.53 | -3.7302 | -16.25 | -3.4471 |
| 25 | -6.40 | -3.1009 | -6.19 | -2.8910 |
| 26 | -6.53 | -2.6307 | -6.33 | -2.4290 |
| 27 | -5.04 | -2.3446 | -4.91 | -2.2137 |
| 28 | -8.96 | -3.0571 | -8.78 | -2.8848 |
| 29 | -9.85 | -3.6464 | -9.59 | -3.3904 |
| 30 | -6.50 | -2.2976 | -6.43 | -2.2325 |
| 31 | -0.32 | -1.0196 | -0.23 | -0.9256 |
| 32 | -14.74 | -3.9393 | -14.60 | -3.8012 |
| 33 | -12.71 | -4.3085 | -12.54 | -4.1400 |
| 34 | 0.48 | -2.2151 | 0.59 | -2.1065 |
| 35 | -13.02 | -3.6201 | -12.94 | -3.5382 |
| 36 | -3.03 | -3.0279 | -2.76 | -2.7584 |
| 37 | -6.62 | -3.7200 | -6.39 | -3.4911 |
| 38 | -30.38 | -7.8797 | -30.20 | -7.6955 |
| 39 | -31.23 | -7.1336 | -30.93 | -6.8341 |
| 40 | -33.01 | -7.6051 | -32.70 | -7.2978 |
| 41 | -17.42 | -4.3241 | -17.34 | -4.2423 |
| 42 | -11.77 | -5.3670 | -11.28 | -4.8811 |
| 43 | -4.10 | -1.7960 | -3.76 | -1.4572 |
| MD | -3.54 | -3.35 | ||
| MAD | 3.54 | 3.35 | ||
| RMSD | 4.06 | 3.88 | ||