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.
| B97 | B97-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -2.79 | -4.4087 | -2.63 | -4.2546 |
| 2 | 21.98 | 0.0995 | 21.34 | -0.5365 |
| 3 | 8.58 | 1.3825 | 8.18 | 0.9752 |
| 4 | 1.34 | 0.3496 | 1.09 | 0.0993 |
| 5 | 0.03 | -0.8989 | 0.72 | -0.2094 |
| 6 | 3.44 | 0.8247 | 2.81 | 0.1937 |
| 7 | 16.09 | 4.9362 | 15.53 | 4.3819 |
| 8 | 17.27 | -5.6333 | 17.56 | -5.3428 |
| 9 | 8.83 | 1.8946 | 8.41 | 1.4720 |
| 10 | 0.07 | -3.5090 | 2.40 | -1.1793 |
| 11 | -10.59 | -12.4952 | -2.10 | -4.0057 |
| 12 | 57.99 | 11.0357 | 56.30 | 9.3505 |
| 13 | 38.60 | 2.5576 | 37.37 | 1.3334 |
| 14 | 23.96 | -0.2366 | 23.83 | -0.3715 |
| 15 | 7.31 | 0.0489 | 7.58 | 0.3175 |
| 16 | 11.63 | 0.8198 | 11.34 | 0.5340 |
| 17 | 24.99 | -1.9897 | 26.14 | -0.8351 |
| 18 | 10.41 | -0.7537 | 10.07 | -1.0912 |
| 19 | 3.86 | -0.7356 | 3.97 | -0.6344 |
| 20 | 17.33 | -2.9012 | 17.09 | -3.1365 |
| 21 | 1.11 | 0.1659 | 0.98 | 0.0364 |
| 22 | 3.62 | 0.3913 | 3.81 | 0.5846 |
| 23 | 4.53 | -0.7283 | 4.80 | -0.4561 |
| 24 | 10.51 | -2.0083 | 10.44 | -2.0779 |
| 25 | 26.90 | 0.4057 | 26.62 | 0.1255 |
| 26 | 15.71 | -2.4482 | 15.05 | -3.1064 |
| 27 | 58.48 | -5.6887 | 60.05 | -4.1228 |
| 28 | 34.46 | 3.2389 | 33.79 | 2.5674 |
| 29 | 6.74 | -5.1580 | 7.10 | -4.7980 |
| 30 | 9.28 | -0.2219 | 8.73 | -0.7694 |
| 31 | 9.35 | -4.6979 | 10.53 | -3.5202 |
| 32 | 0.28 | -6.8240 | 1.05 | -6.0506 |
| 33 | 11.15 | 5.5304 | 9.07 | 3.4495 |
| 34 | 7.24 | -0.0178 | 7.28 | 0.0155 |
| MD | -0.81 | -0.62 | ||
| MAD | 2.80 | 2.12 | ||
| RMSD | 4.11 | 3.03 | ||