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 | -16.69 | -1.4870 | -16.53 | -1.3252 |
| 2 | -1.27 | -3.1727 | -1.01 | -2.9092 |
| 3 | 5.43 | -1.3675 | 5.63 | -1.1734 |
| 4 | -1.97 | -8.9710 | -1.41 | -8.4142 |
| 5 | -0.68 | -0.7759 | -0.36 | -0.4600 |
| 6 | 0.72 | -0.6808 | 1.00 | -0.3956 |
| 7 | -3.96 | -0.7638 | -3.68 | -0.4785 |
| 8 | -2.05 | -0.7460 | -1.82 | -0.5249 |
| 9 | -3.05 | -1.2502 | -2.84 | -1.0447 |
| 10 | -19.46 | -1.9596 | -19.33 | -1.8253 |
| 11 | -11.77 | -1.7729 | -11.63 | -1.6299 |
| 12 | -10.17 | -1.5733 | -10.09 | -1.4907 |
| 13 | -7.38 | -1.0835 | -7.23 | -0.9319 |
| 14 | -7.42 | -1.1217 | -7.26 | -0.9646 |
| 15 | -7.70 | -1.0988 | -7.51 | -0.9076 |
| 16 | -7.58 | -1.1773 | -7.40 | -1.0004 |
| 17 | -4.00 | -0.9955 | -3.72 | -0.7249 |
| 18 | -5.05 | -1.1534 | -4.97 | -1.0737 |
| 19 | -14.31 | -2.3149 | -14.17 | -2.1688 |
| 20 | 3.82 | -0.8817 | 4.00 | -0.7004 |
| 21 | -15.00 | -2.4013 | -14.78 | -2.1831 |
| 22 | -12.81 | -1.7098 | -12.69 | -1.5900 |
| 23 | -10.82 | -2.2208 | -10.63 | -2.0251 |
| 24 | -15.20 | -2.3964 | -14.86 | -2.0642 |
| 25 | -4.60 | -1.3003 | -4.38 | -1.0817 |
| 26 | -5.26 | -1.3581 | -5.04 | -1.1386 |
| 27 | -4.36 | -1.6591 | -4.17 | -1.4729 |
| 28 | -7.59 | -1.6899 | -7.36 | -1.4586 |
| 29 | -8.03 | -1.8269 | -7.74 | -1.5391 |
| 30 | -5.85 | -1.6547 | -5.75 | -1.5515 |
| 31 | -0.05 | -0.7510 | -0.01 | -0.7113 |
| 32 | -12.89 | -2.0850 | -12.77 | -1.9670 |
| 33 | -10.31 | -1.9149 | -10.19 | -1.7931 |
| 34 | 1.43 | -1.2698 | 1.55 | -1.1454 |
| 35 | -11.42 | -2.0240 | -11.33 | -1.9271 |
| 36 | -1.03 | -1.0303 | -0.79 | -0.7883 |
| 37 | -4.82 | -1.9185 | -4.57 | -1.6745 |
| 38 | -27.08 | -4.5846 | -26.85 | -4.3486 |
| 39 | -28.46 | -4.3632 | -28.17 | -4.0656 |
| 40 | -30.34 | -4.9361 | -30.01 | -4.6115 |
| 41 | -15.25 | -2.1451 | -15.16 | -2.0551 |
| 42 | -9.65 | -3.2494 | -8.94 | -2.5353 |
| 43 | -3.23 | -0.9337 | -2.87 | -0.5670 |
| MD | -1.95 | -1.73 | ||
| MAD | 1.95 | 1.73 | ||
| RMSD | 2.44 | 2.23 | ||