All results were obtained with the aug-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 | 29.40 | 0.2039 | 29.40 | 0.2039 |
| 2 | 30.35 | -3.3518 | 30.35 | -3.3518 |
| 3 | 74.73 | -3.6688 | 74.73 | -3.6688 |
| 4 | 30.32 | -1.7849 | 30.32 | -1.7849 |
| 5 | 17.43 | 0.1309 | 17.43 | 0.1309 |
| 6 | 47.26 | -0.7398 | 47.26 | -0.7398 |
| 7 | 82.31 | -1.1916 | 82.31 | -1.1916 |
| 8 | 28.12 | 0.2187 | 28.12 | 0.2187 |
| 9 | 11.16 | -2.2369 | 11.15 | -2.2530 |
| 10 | -1.95 | -3.1508 | -1.97 | -3.1677 |
| 11 | 4.24 | -4.0566 | 4.24 | -4.0566 |
| 12 | 12.85 | -3.9530 | 12.85 | -3.9534 |
| 13 | 36.90 | -4.7961 | 36.90 | -4.7961 |
| 14 | 27.70 | -1.6017 | 27.70 | -1.6015 |
| 15 | 24.24 | -0.8613 | 24.25 | -0.8549 |
| 16 | 29.42 | -1.9844 | 29.39 | -2.0123 |
| 17 | 21.78 | -1.7229 | 21.78 | -1.7228 |
| 18 | 26.73 | -2.0715 | 26.73 | -2.0693 |
| 19 | 51.53 | -2.6712 | 51.53 | -2.6712 |
| 20 | 4.34 | -5.1588 | 4.34 | -5.1582 |
| 21 | -2.70 | -2.5033 | -2.70 | -2.5029 |
| 22 | 89.96 | 0.4590 | 89.96 | 0.4590 |
| 23 | 25.11 | 0.2136 | 25.11 | 0.2142 |
| 24 | 34.18 | -3.8152 | 34.19 | -3.8124 |
| 25 | 56.21 | 1.5107 | 56.31 | 1.6125 |
| MD | -1.94 | -1.94 | ||
| MAD | 2.16 | 2.17 | ||
| RMSD | 2.62 | 2.62 | ||