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 | 0.26 | -9.5478 | 6.77 | -3.0410 |
| 2 | 2.44 | -7.2244 | 7.25 | -2.4140 |
| 3 | 0.94 | -10.4327 | 7.86 | -3.5067 |
| 4 | 1.18 | -7.8647 | 6.46 | -2.5770 |
| 5 | 3.45 | -5.2578 | 6.88 | -1.8332 |
| 6 | 4.27 | -6.6373 | 8.60 | -2.3105 |
| 7 | 2.13 | -10.9178 | 9.57 | -3.4755 |
| 8 | 3.25 | -8.6353 | 9.00 | -2.8871 |
| 9 | 1.56 | -11.9692 | 9.55 | -3.9814 |
| 10 | -0.28 | -11.7091 | 7.78 | -3.6526 |
| 11 | -1.80 | -14.7728 | 8.05 | -4.9192 |
| 12 | -0.94 | -13.7108 | 8.59 | -4.1772 |
| 13 | 1.93 | -9.2953 | 8.19 | -3.0449 |
| 14 | 0.33 | -9.8267 | 6.99 | -3.1661 |
| 15 | -6.07 | -21.1214 | 8.08 | -6.9680 |
| 16 | -0.21 | -2.5893 | -0.43 | -2.8052 |
| 17 | 5.03 | -5.6368 | 7.33 | -3.3426 |
| 18 | 1.46 | -4.8862 | 2.69 | -3.6614 |
| 19 | 6.48 | -8.4003 | 10.57 | -4.3058 |
| 20 | 0.82 | -9.8323 | 5.34 | -5.3138 |
| 21 | 2.88 | -7.2300 | 5.57 | -4.5413 |
| 22 | 0.02 | -9.1148 | 4.26 | -4.8745 |
| 23 | 2.62 | -7.8564 | 5.92 | -4.5641 |
| 24 | 2.55 | -7.2661 | 5.27 | -4.5493 |
| 25 | 3.38 | -15.9233 | 10.87 | -8.4265 |
| 26 | -6.86 | -16.5317 | 2.03 | -7.6447 |
| 27 | 1.68 | -13.5068 | 7.93 | -7.2555 |
| 28 | 11.33 | -14.7195 | 18.22 | -7.8267 |
| 29 | 7.49 | -15.9555 | 15.55 | -7.8964 |
| 30 | 8.41 | -19.5470 | 18.92 | -9.0384 |
| 31 | 9.22 | -16.1948 | 18.58 | -6.8329 |
| 32 | 11.29 | -16.2659 | 16.18 | -11.3772 |
| 33 | 14.87 | -24.6907 | 25.30 | -14.2587 |
| 34 | 5.85 | -26.5720 | 17.57 | -14.8541 |
| 35 | 18.51 | -32.9316 | 34.59 | -16.8488 |
| 36 | 19.95 | -27.1075 | 27.76 | -19.3014 |
| MD | -12.82 | -6.15 | ||
| MAD | 12.82 | 6.15 | ||
| RMSD | 14.53 | 7.47 | ||