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 | -39.98 | 25.1006 | -39.93 | 25.1522 |
| 2 | -24.17 | 2.4700 | -24.01 | 2.6326 |
| 3 | -95.19 | 8.7231 | -95.19 | 8.7241 |
| 4 | -47.95 | 4.7878 | -48.11 | 4.6267 |
| 5 | -32.05 | 0.5986 | -32.02 | 0.6341 |
| 6 | -22.10 | 4.6343 | -22.13 | 4.5991 |
| 7 | -22.87 | -2.7645 | -22.95 | -2.8427 |
| 8 | -42.64 | -6.4024 | -42.51 | -6.2710 |
| 9 | -6.32 | -10.2950 | -6.33 | -10.3044 |
| 10 | -29.25 | -9.7371 | -29.29 | -9.7797 |
| 11 | -43.86 | -3.8340 | -43.99 | -3.9599 |
| 12 | -32.44 | -6.3220 | -33.25 | -7.1284 |
| 13 | -15.30 | -0.2468 | -15.30 | -0.2539 |
| 14 | 2.82 | 5.8246 | 2.83 | 5.8251 |
| 15 | -19.29 | -3.1881 | -19.29 | -3.1898 |
| 16 | -5.79 | -2.5882 | -5.80 | -2.5973 |
| 17 | -13.50 | -0.5999 | -13.49 | -0.5925 |
| 18 | -10.24 | -0.7385 | -10.23 | -0.7342 |
| 19 | -2.96 | 3.2364 | -2.97 | 3.2278 |
| 20 | -18.72 | -2.2200 | -18.58 | -2.0832 |
| 21 | -35.49 | -3.8942 | -35.49 | -3.8943 |
| 22 | 3.73 | -1.8675 | 3.74 | -1.8585 |
| 23 | -20.88 | -0.7792 | -20.84 | -0.7412 |
| 24 | 2.06 | 4.4557 | 2.06 | 4.4558 |
| 25 | -10.19 | 3.6067 | -10.18 | 3.6183 |
| 26 | 0.77 | 1.3689 | 0.77 | 1.3693 |
| 27 | -12.07 | 2.3337 | -12.07 | 2.3273 |
| 28 | -6.85 | 3.9538 | -6.98 | 3.8179 |
| 29 | -8.48 | -1.4815 | -8.35 | -1.3490 |
| 30 | -3.26 | 0.0386 | -3.26 | 0.0417 |
| MD | 0.47 | 0.45 | ||
| MAD | 4.27 | 4.29 | ||
| RMSD | 6.34 | 6.37 | ||