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.
| BOP | BOP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 2.95 | -2.0622 | 4.38 | -0.6331 |
| 2 | 9.35 | -6.4504 | 14.01 | -1.7949 |
| 3 | 18.28 | -9.1240 | 24.92 | -2.4840 |
| 4 | 24.49 | -11.4138 | 32.50 | -3.3952 |
| 5 | 26.40 | -19.6043 | 42.65 | -3.3538 |
| 6 | 27.20 | -18.6030 | 42.10 | -3.7049 |
| 7 | 29.29 | -16.0111 | 41.34 | -3.9580 |
| 8 | 30.49 | -13.8143 | 39.90 | -4.4012 |
| 9 | 44.33 | -28.2651 | 66.83 | -5.7721 |
| 10 | 44.28 | -28.3236 | 66.79 | -5.8064 |
| 11 | 127.95 | -72.1493 | 181.14 | -18.9584 |
| 12 | 118.36 | -94.2422 | 191.18 | -21.4226 |
| 13 | 121.28 | -93.7195 | 190.65 | -24.3507 |
| 14 | 125.23 | -92.6719 | 191.97 | -25.9307 |
| 15 | 32.78 | -0.7219 | 34.27 | 0.7744 |
| 16 | 53.38 | -3.5241 | 56.51 | -0.3941 |
| 17 | 70.16 | -6.3417 | 75.04 | -1.4554 |
| 18 | 97.70 | -20.1001 | 113.77 | -4.0330 |
| 19 | 99.43 | -15.4682 | 111.00 | -3.8963 |
| 20 | 24.74 | -1.8620 | 25.84 | -0.7581 |
| 21 | 43.70 | -4.6988 | 46.21 | -2.1857 |
| 22 | 59.55 | -8.0505 | 64.38 | -3.2183 |
| 23 | 69.63 | -15.1726 | 80.58 | -4.2217 |
| 24 | 69.09 | -15.7113 | 81.55 | -3.2467 |
| 25 | 78.69 | -22.0146 | 96.95 | -3.7524 |
| 26 | 89.47 | -26.2326 | 110.78 | -4.9247 |
| 27 | 21.05 | -7.4523 | 26.67 | -1.8330 |
| MD | -24.22 | -5.89 | ||
| MAD | 24.22 | 5.95 | ||
| RMSD | 37.01 | 9.33 | ||