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.
| BOP | BOP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -1.25 | -11.0563 | 7.01 | -2.7987 |
| 2 | 1.22 | -8.4372 | 7.43 | -2.2265 |
| 3 | -0.72 | -12.0933 | 8.12 | -3.2505 |
| 4 | -0.10 | -9.1442 | 6.61 | -2.4346 |
| 5 | 2.53 | -6.1839 | 7.06 | -1.6505 |
| 6 | 3.11 | -7.7969 | 8.84 | -2.0737 |
| 7 | 0.34 | -12.7079 | 9.87 | -3.1846 |
| 8 | 1.80 | -10.0866 | 9.24 | -2.6455 |
| 9 | -0.34 | -13.8710 | 9.88 | -3.6547 |
| 10 | -2.10 | -13.5315 | 8.05 | -3.3791 |
| 11 | -4.01 | -16.9796 | 8.34 | -4.6290 |
| 12 | -3.04 | -15.8111 | 8.98 | -3.7912 |
| 13 | 0.42 | -10.8097 | 8.39 | -2.8430 |
| 14 | -1.20 | -11.3613 | 7.18 | -2.9849 |
| 15 | -9.03 | -24.0817 | 8.61 | -6.4400 |
| 16 | 0.05 | -2.3322 | 0.03 | -2.3527 |
| 17 | 4.61 | -6.0571 | 7.70 | -2.9700 |
| 18 | 1.30 | -5.0455 | 3.25 | -3.1049 |
| 19 | 5.58 | -9.3002 | 11.03 | -3.8467 |
| 20 | 0.00 | -10.6543 | 6.08 | -4.5687 |
| 21 | 2.34 | -7.7736 | 6.25 | -3.8570 |
| 22 | -0.70 | -9.8330 | 5.01 | -4.1200 |
| 23 | 1.96 | -8.5161 | 6.62 | -3.8559 |
| 24 | 2.02 | -7.7963 | 5.97 | -3.8535 |
| 25 | 2.23 | -17.0683 | 12.13 | -7.1671 |
| 26 | -8.14 | -17.8145 | 2.99 | -6.6841 |
| 27 | 0.74 | -14.4497 | 9.15 | -6.0354 |
| 28 | 9.97 | -16.0839 | 19.15 | -6.9007 |
| 29 | 6.16 | -17.2904 | 16.66 | -6.7936 |
| 30 | 6.44 | -21.5190 | 19.99 | -7.9702 |
| 31 | 7.08 | -18.3313 | 19.33 | -6.0834 |
| 32 | 10.80 | -16.7615 | 17.30 | -10.2551 |
| 33 | 12.96 | -26.5970 | 26.73 | -12.8282 |
| 34 | 4.12 | -28.2952 | 18.92 | -13.5006 |
| 35 | 15.27 | -36.1679 | 36.44 | -15.0019 |
| 36 | 19.21 | -27.8485 | 29.67 | -17.3861 |
| MD | -14.15 | -5.48 | ||
| MAD | 14.15 | 5.48 | ||
| RMSD | 15.93 | 6.67 | ||