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. J. Chem. Theory Comput. 2011, 7, 291-309.
| PW6B95 | PW6B95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 35.62 | 0.2802 | 35.63 | 0.2879 |
| 2 | 30.19 | -0.7344 | 29.97 | -0.9493 |
| 3 | 26.84 | -1.4610 | 26.97 | -1.3343 |
| 4 | 38.33 | -1.2274 | 38.27 | -1.2871 |
| 5 | 25.21 | -2.9707 | 25.32 | -2.8615 |
| 6 | 34.94 | -0.7019 | 34.28 | -1.3603 |
| 7 | 22.93 | 0.7939 | 20.76 | -1.3819 |
| 8 | 19.50 | 1.2355 | 17.15 | -1.1070 |
| 9 | 17.51 | 7.7072 | 14.01 | 4.2088 |
| 10 | 27.12 | 3.5673 | 27.02 | 3.4664 |
| 11 | 28.92 | 2.6205 | 27.85 | 1.5468 |
| 12 | 21.95 | 3.8468 | 20.82 | 2.7194 |
| 13 | 17.17 | 4.9656 | 15.78 | 3.5760 |
| 14 | 15.05 | 3.9479 | 13.76 | 2.6605 |
| 15 | 9.11 | 3.8105 | 7.79 | 2.4873 |
| 16 | 7.96 | 3.9569 | 6.48 | 2.4796 |
| 17 | 14.47 | 2.9669 | 12.84 | 1.3394 |
| 18 | 7.70 | 3.6973 | 5.93 | 1.9286 |
| 19 | 2.45 | 3.8548 | 0.65 | 2.0527 |
| 20 | 19.65 | 4.6656 | 17.33 | 2.3417 |
| 21 | 17.54 | 4.0140 | 15.25 | 1.7218 |
| 22 | 25.20 | 5.3884 | 23.22 | 3.4076 |
| 23 | 31.23 | 5.8796 | 29.10 | 3.7436 |
| 24 | 23.61 | 5.5080 | 21.40 | 3.3011 |
| 25 | 23.70 | 5.5034 | 21.28 | 3.0909 |
| 26 | 34.54 | 6.4689 | 32.23 | 4.1595 |
| MD | 2.98 | 1.55 | ||
| MAD | 3.53 | 2.34 | ||
| RMSD | 4.03 | 2.56 | ||