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 | -3.86 | -2.9027 | -2.97 | -2.0150 |
| 2 | -1.34 | 0.6871 | -1.59 | 0.4356 |
| 3 | 0.16 | 2.7072 | 0.66 | 3.2064 |
| 4 | -4.75 | -0.8674 | -4.46 | -0.5799 |
| 5 | -12.38 | -5.3718 | -12.43 | -5.4248 |
| 6 | -11.16 | -1.2016 | -11.12 | -1.1626 |
| 7 | -22.87 | -2.7421 | -23.60 | -3.4670 |
| 8 | -31.23 | -5.8647 | -31.54 | -6.1711 |
| 9 | -29.18 | -2.7643 | -29.18 | -2.7595 |
| 10 | -29.33 | -2.4833 | -29.62 | -2.7680 |
| 11 | -16.96 | 9.3681 | -16.42 | 9.9052 |
| 12 | -29.22 | 0.0055 | -29.44 | -0.2095 |
| 13 | -34.83 | -2.1047 | -35.63 | -2.9008 |
| 14 | -38.93 | -5.0187 | -39.23 | -5.3207 |
| 15 | -42.27 | -3.4010 | -42.29 | -3.4245 |
| 16 | -44.47 | 2.6092 | -44.96 | 2.1177 |
| 17 | -50.96 | -2.5420 | -51.11 | -2.6925 |
| 18 | -62.19 | -1.7235 | -62.13 | -1.6553 |
| 19 | -66.95 | -2.1736 | -67.00 | -2.2231 |
| 20 | -65.54 | 3.1774 | -65.48 | 3.2364 |
| 21 | -74.27 | 6.4723 | -74.20 | 6.5407 |
| 22 | -113.96 | -4.8965 | -114.46 | -5.3954 |
| 23 | -133.58 | 0.7134 | -133.58 | 0.7147 |
| 24 | -159.60 | -8.0309 | -160.75 | -9.1795 |
| 25 | -213.15 | -0.4459 | -213.13 | -0.4304 |
| MD | -1.15 | -1.26 | ||
| MAD | 3.21 | 3.36 | ||
| RMSD | 3.97 | 4.22 | ||