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.
| MPW1B95 | MPW1B95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 5.28 | -4.5333 | 7.85 | -1.9618 |
| 2 | 5.88 | -3.7822 | 7.89 | -1.7747 |
| 3 | 6.27 | -5.1012 | 9.01 | -2.3565 |
| 4 | 5.17 | -3.8711 | 7.30 | -1.7416 |
| 5 | 5.73 | -2.9800 | 7.26 | -1.4525 |
| 6 | 7.13 | -3.7759 | 9.08 | -1.8310 |
| 7 | 7.58 | -5.4674 | 10.64 | -2.4093 |
| 8 | 7.29 | -4.6023 | 9.74 | -2.1540 |
| 9 | 7.54 | -5.9934 | 10.79 | -2.7437 |
| 10 | 5.88 | -5.5470 | 9.09 | -2.3445 |
| 11 | 6.18 | -6.7947 | 9.99 | -2.9763 |
| 12 | 6.69 | -6.0819 | 10.43 | -2.3433 |
| 13 | 6.49 | -4.7409 | 9.08 | -2.1549 |
| 14 | 5.28 | -4.8784 | 8.01 | -2.1522 |
| 15 | 6.24 | -8.8123 | 11.67 | -3.3827 |
| 16 | 1.58 | -0.7970 | 1.73 | -0.6506 |
| 17 | 8.32 | -2.3545 | 9.40 | -1.2721 |
| 18 | 4.28 | -2.0721 | 5.09 | -1.2633 |
| 19 | 10.93 | -3.9473 | 12.81 | -2.0724 |
| 20 | 6.44 | -4.2052 | 8.52 | -2.1318 |
| 21 | 6.70 | -3.4103 | 8.19 | -1.9224 |
| 22 | 5.46 | -3.6667 | 7.43 | -1.7026 |
| 23 | 6.88 | -3.5950 | 8.59 | -1.8931 |
| 24 | 6.35 | -3.4692 | 7.84 | -1.9775 |
| 25 | 12.65 | -6.6527 | 16.13 | -3.1675 |
| 26 | 2.11 | -7.5552 | 5.90 | -3.7663 |
| 27 | 8.58 | -6.6109 | 11.66 | -3.5319 |
| 28 | 19.13 | -6.9185 | 22.42 | -3.6316 |
| 29 | 16.52 | -6.9269 | 20.16 | -3.2853 |
| 30 | 18.90 | -9.0561 | 23.65 | -4.3131 |
| 31 | 17.07 | -8.3398 | 21.35 | -4.0612 |
| 32 | 21.83 | -5.7302 | 24.27 | -3.2929 |
| 33 | 28.87 | -10.6893 | 33.76 | -5.7994 |
| 34 | 22.29 | -10.1311 | 27.36 | -5.0553 |
| 35 | 36.81 | -14.6350 | 44.24 | -7.1961 |
| 36 | 37.06 | -9.9969 | 41.20 | -5.8628 |
| MD | -5.77 | -2.82 | ||
| MAD | 5.77 | 2.82 | ||
| RMSD | 6.40 | 3.15 | ||