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. J. Chem. Theory Comput. 2011, 7, 291-309.
| PW6B95 | PW6B95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 30.83 | 1.6258 | 30.83 | 1.6258 |
| 2 | 33.60 | -0.0985 | 33.60 | -0.0985 |
| 3 | 77.56 | -0.8376 | 77.56 | -0.8376 |
| 4 | 31.23 | -0.8679 | 31.23 | -0.8679 |
| 5 | 19.53 | 2.2312 | 19.53 | 2.2312 |
| 6 | 49.16 | 1.1565 | 49.16 | 1.1565 |
| 7 | 83.92 | 0.4167 | 83.92 | 0.4167 |
| 8 | 29.56 | 1.6585 | 29.56 | 1.6585 |
| 9 | 13.62 | 0.2206 | 13.61 | 0.2081 |
| 10 | -0.06 | -1.2626 | -0.08 | -1.2757 |
| 11 | 7.06 | -1.2374 | 7.06 | -1.2373 |
| 12 | 15.02 | -1.7776 | 15.02 | -1.7779 |
| 13 | 39.42 | -2.2841 | 39.42 | -2.2841 |
| 14 | 28.73 | -0.5667 | 28.73 | -0.5666 |
| 15 | 25.44 | 0.3395 | 25.44 | 0.3444 |
| 16 | 31.09 | -0.3100 | 31.07 | -0.3319 |
| 17 | 23.59 | 0.0912 | 23.59 | 0.0912 |
| 18 | 28.25 | -0.5454 | 28.26 | -0.5437 |
| 19 | 53.10 | -1.0975 | 53.10 | -1.0975 |
| 20 | 7.94 | -1.5649 | 7.94 | -1.5644 |
| 21 | -0.60 | -0.4032 | -0.60 | -0.4028 |
| 22 | 91.66 | 2.1637 | 91.66 | 2.1637 |
| 23 | 26.60 | 1.6966 | 26.60 | 1.6971 |
| 24 | 36.07 | -1.9316 | 36.07 | -1.9294 |
| 25 | 59.38 | 4.6800 | 59.46 | 4.7586 |
| MD | 0.06 | 0.06 | ||
| MAD | 1.24 | 1.25 | ||
| RMSD | 1.58 | 1.59 | ||