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.
| B97 | B97-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 31.35 | 2.1545 | 31.35 | 2.1545 |
| 2 | 36.48 | 2.7772 | 36.48 | 2.7772 |
| 3 | 82.77 | 4.3689 | 82.77 | 4.3689 |
| 4 | 29.97 | -2.1310 | 29.97 | -2.1310 |
| 5 | 19.43 | 2.1327 | 19.43 | 2.1327 |
| 6 | 48.03 | 0.0323 | 48.03 | 0.0323 |
| 7 | 82.76 | -0.7351 | 82.76 | -0.7351 |
| 8 | 31.00 | 3.1026 | 31.00 | 3.1028 |
| 9 | 15.71 | 2.3121 | 15.62 | 2.2210 |
| 10 | 2.65 | 1.4469 | 2.54 | 1.3421 |
| 11 | 10.51 | 2.2056 | 10.51 | 2.2056 |
| 12 | 18.49 | 1.6914 | 18.49 | 1.6885 |
| 13 | 43.75 | 2.0481 | 43.75 | 2.0480 |
| 14 | 28.13 | -1.1696 | 28.13 | -1.1688 |
| 15 | 25.47 | 0.3724 | 25.48 | 0.3835 |
| 16 | 30.36 | -1.0357 | 30.42 | -0.9766 |
| 17 | 23.52 | 0.0226 | 23.52 | 0.0228 |
| 18 | 27.85 | -0.9516 | 27.86 | -0.9433 |
| 19 | 52.07 | -2.1304 | 52.07 | -2.1304 |
| 20 | 6.52 | -2.9839 | 6.52 | -2.9804 |
| 21 | 5.49 | 5.6909 | 5.49 | 5.6934 |
| 22 | 86.23 | -3.2656 | 86.23 | -3.2656 |
| 23 | 26.27 | 1.3666 | 26.27 | 1.3694 |
| 24 | 34.17 | -3.8305 | 34.18 | -3.8183 |
| 25 | 63.43 | 8.7279 | 63.84 | 9.1399 |
| MD | 0.89 | 0.90 | ||
| MAD | 2.35 | 2.35 | ||
| RMSD | 2.98 | 3.03 | ||