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 | -4.53 | -3.5660 | -3.44 | -2.4768 |
| 2 | -2.32 | -0.2918 | -2.65 | -0.6161 |
| 3 | 1.39 | 3.9404 | 2.02 | 4.5736 |
| 4 | -4.21 | -0.3308 | -3.87 | 0.0062 |
| 5 | -12.62 | -5.6107 | -12.69 | -5.6793 |
| 6 | -11.71 | -1.7529 | -11.65 | -1.6909 |
| 7 | -24.37 | -4.2367 | -25.27 | -5.1400 |
| 8 | -32.17 | -6.8029 | -32.56 | -7.1903 |
| 9 | -29.09 | -2.6699 | -29.08 | -2.6637 |
| 10 | -29.96 | -3.1127 | -30.33 | -3.4813 |
| 11 | -14.30 | 12.0335 | -13.60 | 12.7290 |
| 12 | -30.56 | -1.3262 | -30.83 | -1.6030 |
| 13 | -38.22 | -5.4946 | -39.23 | -6.5005 |
| 14 | -41.51 | -7.6047 | -41.90 | -7.9944 |
| 15 | -44.71 | -5.8421 | -44.74 | -5.8725 |
| 16 | -46.11 | 0.9731 | -46.74 | 0.3368 |
| 17 | -52.08 | -3.6577 | -52.27 | -3.8512 |
| 18 | -64.54 | -4.0702 | -64.45 | -3.9820 |
| 19 | -69.33 | -4.5503 | -69.39 | -4.6143 |
| 20 | -66.42 | 2.3011 | -66.34 | 2.3774 |
| 21 | -74.12 | 6.6241 | -74.03 | 6.7126 |
| 22 | -117.45 | -8.3893 | -118.08 | -9.0240 |
| 23 | -135.10 | -0.8101 | -135.10 | -0.8084 |
| 24 | -164.57 | -12.9960 | -165.98 | -14.4067 |
| 25 | -211.40 | 1.3004 | -211.38 | 1.3206 |
| MD | -2.24 | -2.38 | ||
| MAD | 4.41 | 4.63 | ||
| RMSD | 5.50 | 5.86 | ||