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. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| MPWB1K | MPWB1K-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -48.91 | -5.1068 | -50.71 | -6.9116 |
| 2 | -67.00 | -7.6994 | -67.95 | -8.6532 |
| 3 | -32.36 | -2.3617 | -34.54 | -4.5438 |
| 4 | -37.95 | -4.8459 | -39.31 | -6.2058 |
| 5 | -39.66 | -3.1625 | -42.07 | -5.5697 |
| 6 | -53.54 | -5.3409 | -55.13 | -6.9323 |
| 7 | -12.60 | 1.8036 | -15.76 | -1.3550 |
| 8 | -14.62 | 1.5832 | -17.71 | -1.5101 |
| 9 | -15.45 | 1.7522 | -18.72 | -1.5166 |
| 10 | -17.65 | 1.5464 | -20.85 | -1.6491 |
| 11 | -31.62 | -0.0249 | -35.14 | -3.5441 |
| 12 | -32.30 | -0.2039 | -35.82 | -3.7225 |
| 13 | -34.14 | -0.0371 | -37.78 | -3.6767 |
| 14 | -34.74 | -0.3390 | -38.35 | -3.9519 |
| MD | -1.60 | -4.27 | ||
| MAD | 2.56 | 4.27 | ||
| RMSD | 3.43 | 4.82 | ||