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 | 3.51 | -1.5003 | 4.72 | -0.2851 |
| 2 | 10.88 | -4.9246 | 14.89 | -0.9130 |
| 3 | 20.82 | -6.5815 | 26.52 | -0.8764 |
| 4 | 27.85 | -8.0472 | 34.76 | -1.1435 |
| 5 | 31.13 | -14.8664 | 44.86 | -1.1447 |
| 6 | 31.83 | -13.9720 | 44.42 | -1.3821 |
| 7 | 33.66 | -11.6385 | 43.93 | -1.3656 |
| 8 | 34.60 | -9.7047 | 42.68 | -1.6174 |
| 9 | 51.42 | -21.1798 | 70.52 | -2.0849 |
| 10 | 51.39 | -21.2125 | 70.50 | -2.1020 |
| 11 | 147.61 | -52.4941 | 193.16 | -6.9406 |
| 12 | 138.93 | -73.6700 | 200.46 | -12.1408 |
| 13 | 141.99 | -73.0141 | 200.64 | -14.3560 |
| 14 | 145.80 | -72.0996 | 202.27 | -15.6299 |
| 15 | 33.96 | 0.4639 | 35.31 | 1.8072 |
| 16 | 55.29 | -1.6099 | 58.12 | 1.2176 |
| 17 | 72.71 | -3.7942 | 77.04 | 0.5365 |
| 18 | 103.51 | -14.2854 | 117.29 | -0.5068 |
| 19 | 104.63 | -10.2697 | 114.51 | -0.3926 |
| 20 | 26.16 | -0.4398 | 27.13 | 0.5265 |
| 21 | 46.00 | -2.3950 | 48.21 | -0.1859 |
| 22 | 62.75 | -4.8506 | 66.88 | -0.7156 |
| 23 | 74.25 | -10.5537 | 83.27 | -1.5286 |
| 24 | 74.00 | -10.7952 | 84.44 | -0.3619 |
| 25 | 84.73 | -15.9677 | 99.96 | -0.7393 |
| 26 | 96.74 | -18.9639 | 114.69 | -1.0109 |
| 27 | 19.81 | -8.6896 | 24.15 | -4.3467 |
| MD | -18.04 | -2.51 | ||
| MAD | 18.07 | 2.81 | ||
| RMSD | 28.33 | 5.07 | ||