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.
| PWPB95 | PWPB95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -3.76 | -2.8007 | -3.05 | -2.0880 |
| 2 | -0.95 | 1.0779 | -1.16 | 0.8727 |
| 3 | -0.89 | 1.6560 | -0.49 | 2.0606 |
| 4 | -4.92 | -1.0377 | -4.69 | -0.8093 |
| 5 | -11.22 | -4.2113 | -11.26 | -4.2547 |
| 6 | -11.16 | -1.1952 | -11.12 | -1.1610 |
| 7 | -21.26 | -1.1292 | -21.84 | -1.7138 |
| 8 | -29.47 | -4.1025 | -29.72 | -4.3507 |
| 9 | -28.49 | -2.0698 | -28.49 | -2.0659 |
| 10 | -28.83 | -1.9778 | -29.06 | -2.2105 |
| 11 | -18.92 | 7.4125 | -18.48 | 7.8514 |
| 12 | -28.88 | 0.3489 | -29.06 | 0.1736 |
| 13 | -34.28 | -1.5468 | -34.92 | -2.1926 |
| 14 | -37.77 | -3.8564 | -38.01 | -4.1029 |
| 15 | -39.85 | -0.9809 | -39.87 | -1.0000 |
| 16 | -46.07 | 1.0052 | -46.48 | 0.6036 |
| 17 | -49.92 | -1.4970 | -50.04 | -1.6197 |
| 18 | -60.73 | -0.2639 | -60.68 | -0.2081 |
| 19 | -65.54 | -0.7631 | -65.58 | -0.8035 |
| 20 | -66.54 | 2.1834 | -66.49 | 2.2315 |
| 21 | -75.25 | 5.4949 | -75.19 | 5.5508 |
| 22 | -113.10 | -4.0443 | -113.51 | -4.4492 |
| 23 | -133.20 | 1.0897 | -133.20 | 1.0908 |
| 24 | -156.14 | -4.5693 | -157.06 | -5.4922 |
| 25 | -210.37 | 2.3292 | -210.36 | 2.3419 |
| MD | -0.54 | -0.63 | ||
| MAD | 2.35 | 2.45 | ||
| RMSD | 2.93 | 3.10 | ||