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 | -57.63 | 7.4524 | -57.54 | 7.5445 |
| 2 | -22.89 | 3.7483 | -22.60 | 4.0371 |
| 3 | -103.23 | 0.6821 | -103.23 | 0.6840 |
| 4 | -52.92 | -0.1804 | -53.21 | -0.4663 |
| 5 | -37.05 | -4.4005 | -36.98 | -4.3332 |
| 6 | -28.35 | -1.6208 | -28.34 | -1.6065 |
| 7 | -21.94 | -1.8308 | -22.03 | -1.9237 |
| 8 | -40.12 | -3.8827 | -39.89 | -3.6524 |
| 9 | -0.97 | -4.9423 | -0.99 | -4.9589 |
| 10 | -22.88 | -3.3725 | -22.96 | -3.4484 |
| 11 | -40.77 | -0.7406 | -40.92 | -0.8921 |
| 12 | -27.98 | -1.8628 | -28.92 | -2.8048 |
| 13 | -13.30 | 1.7526 | -13.31 | 1.7406 |
| 14 | -0.36 | 2.6392 | -0.36 | 2.6401 |
| 15 | -16.37 | -0.2685 | -16.37 | -0.2714 |
| 16 | -5.29 | -2.0885 | -5.30 | -2.1043 |
| 17 | -11.08 | 1.8200 | -11.07 | 1.8329 |
| 18 | -8.99 | 0.5090 | -8.98 | 0.5165 |
| 19 | -5.65 | 0.5507 | -5.66 | 0.5358 |
| 20 | -15.86 | 0.6410 | -15.66 | 0.8439 |
| 21 | -31.80 | -0.1981 | -31.80 | -0.1983 |
| 22 | 6.81 | 1.2087 | 6.82 | 1.2243 |
| 23 | -20.15 | -0.0506 | -20.09 | 0.0148 |
| 24 | -1.52 | 0.8798 | -1.52 | 0.8800 |
| 25 | -11.74 | 2.0583 | -11.72 | 2.0783 |
| 26 | 1.16 | 1.7594 | 1.16 | 1.7601 |
| 27 | -14.37 | 0.0341 | -14.38 | 0.0228 |
| 28 | -9.59 | 1.2131 | -9.79 | 1.0118 |
| 29 | -6.87 | 0.1320 | -6.67 | 0.3274 |
| 30 | -2.09 | 1.2110 | -2.08 | 1.2164 |
| MD | 0.10 | 0.08 | ||
| MAD | 1.79 | 1.85 | ||
| RMSD | 2.46 | 2.51 | ||