All results were obtained with the aug-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 | 4.95 | -0.0562 | 5.33 | 0.3242 |
| 2 | 15.12 | -0.6783 | 16.29 | 0.4906 |
| 3 | 26.96 | -0.4369 | 28.97 | 1.5674 |
| 4 | 35.51 | -0.3921 | 37.99 | 2.0857 |
| 5 | 43.68 | -2.3151 | 48.65 | 2.6529 |
| 6 | 43.69 | -2.1096 | 48.44 | 2.6380 |
| 7 | 44.24 | -1.0643 | 48.03 | 2.7282 |
| 8 | 43.75 | -0.5518 | 46.59 | 2.2908 |
| 9 | 69.41 | -3.1905 | 77.05 | 4.4490 |
| 10 | 69.38 | -3.2234 | 77.01 | 4.4102 |
| 11 | 192.85 | -7.2493 | 211.50 | 11.3990 |
| 12 | 193.25 | -19.3483 | 218.80 | 6.2046 |
| 13 | 194.91 | -20.0892 | 219.35 | 4.3456 |
| 14 | 197.44 | -20.4591 | 221.10 | 3.1959 |
| 15 | 35.25 | 1.7471 | 35.71 | 2.2142 |
| 16 | 58.02 | 1.1177 | 59.01 | 2.1081 |
| 17 | 77.19 | 0.6921 | 78.77 | 2.2671 |
| 18 | 117.03 | -0.7721 | 122.34 | 4.5439 |
| 19 | 115.22 | 0.3151 | 119.01 | 4.1090 |
| 20 | 27.86 | 1.2553 | 28.13 | 1.5256 |
| 21 | 49.36 | 0.9628 | 50.06 | 1.6611 |
| 22 | 67.91 | 0.3058 | 69.44 | 1.8400 |
| 23 | 82.84 | -1.9602 | 86.07 | 1.2730 |
| 24 | 83.64 | -1.1622 | 87.36 | 2.5574 |
| 25 | 97.94 | -2.7630 | 103.13 | 2.4278 |
| 26 | 112.55 | -3.1510 | 119.15 | 3.4544 |
| 27 | 25.26 | -3.2365 | 26.74 | -1.7640 |
| MD | -3.25 | 2.85 | ||
| MAD | 3.73 | 2.98 | ||
| RMSD | 7.00 | 3.65 | ||