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.
| B3PW91 | B3PW91-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -42.80 | 1.0000 | -46.83 | -3.0341 |
| 2 | -62.17 | -2.8667 | -64.48 | -5.1793 |
| 3 | -24.36 | 5.6364 | -29.15 | 0.8497 |
| 4 | -30.96 | 2.1397 | -34.05 | -0.9521 |
| 5 | -31.90 | 4.5993 | -37.36 | -0.8588 |
| 6 | -46.63 | 1.5699 | -50.37 | -2.1679 |
| 7 | -3.92 | 10.4831 | -11.08 | 3.3173 |
| 8 | -6.11 | 10.0880 | -12.91 | 3.2904 |
| 9 | -6.63 | 10.5692 | -13.97 | 3.2281 |
| 10 | -9.08 | 10.1176 | -16.05 | 3.1507 |
| 11 | -22.08 | 9.5241 | -29.93 | 1.6719 |
| 12 | -22.83 | 9.2746 | -30.60 | 1.5048 |
| 13 | -24.47 | 9.6303 | -32.52 | 1.5834 |
| 14 | -25.17 | 9.2293 | -33.08 | 1.3248 |
| MD | 6.50 | 0.55 | ||
| MAD | 6.91 | 2.29 | ||
| RMSD | 7.79 | 2.60 | ||