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 | -5.29 | -4.3292 | -4.27 | -3.3116 |
| 2 | -4.01 | -1.9753 | -4.31 | -2.2827 |
| 3 | 1.45 | 3.9985 | 2.05 | 4.5961 |
| 4 | -4.80 | -0.9232 | -4.49 | -0.6126 |
| 5 | -10.74 | -3.7262 | -10.80 | -3.7913 |
| 6 | -12.93 | -2.9691 | -12.87 | -2.9072 |
| 7 | -25.45 | -5.3186 | -26.30 | -6.1666 |
| 8 | -33.05 | -7.6830 | -33.42 | -8.0482 |
| 9 | -29.88 | -3.4585 | -29.87 | -3.4526 |
| 10 | -31.92 | -5.0682 | -32.27 | -5.4178 |
| 11 | -12.46 | 13.8672 | -11.80 | 14.5271 |
| 12 | -32.48 | -3.2504 | -32.74 | -3.5127 |
| 13 | -40.48 | -7.7541 | -41.43 | -8.7015 |
| 14 | -46.36 | -12.4478 | -46.73 | -12.8172 |
| 15 | -47.47 | -8.6049 | -47.50 | -8.6337 |
| 16 | -48.38 | -1.3046 | -48.99 | -1.9081 |
| 17 | -53.76 | -5.3367 | -53.94 | -5.5201 |
| 18 | -70.62 | -10.1518 | -70.54 | -10.0681 |
| 19 | -71.94 | -7.1598 | -72.00 | -7.2205 |
| 20 | -69.62 | -0.9007 | -69.55 | -0.8284 |
| 21 | -78.79 | 1.9482 | -78.71 | 2.0321 |
| 22 | -118.54 | -9.4816 | -119.14 | -10.0811 |
| 23 | -139.13 | -4.8408 | -139.13 | -4.8392 |
| 24 | -168.82 | -17.2470 | -170.14 | -18.5679 |
| 25 | -214.00 | -1.3009 | -213.98 | -1.2817 |
| MD | -4.22 | -4.35 | ||
| MAD | 5.80 | 6.05 | ||
| RMSD | 7.16 | 7.50 | ||