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 | -51.56 | 13.5214 | -51.14 | 13.9420 |
| 2 | -28.41 | -1.7724 | -27.26 | -0.6161 |
| 3 | -97.21 | 6.7036 | -97.20 | 6.7143 |
| 4 | -49.16 | 3.5754 | -50.31 | 2.4337 |
| 5 | -36.15 | -3.5019 | -35.89 | -3.2353 |
| 6 | -26.06 | 0.6667 | -25.62 | 1.1093 |
| 7 | -20.00 | 0.1064 | -20.40 | -0.2873 |
| 8 | -39.42 | -3.1805 | -38.94 | -2.7044 |
| 9 | -3.61 | -7.5838 | -3.71 | -7.6845 |
| 10 | -25.41 | -5.8972 | -25.76 | -6.2493 |
| 11 | -41.20 | -1.1739 | -41.81 | -1.7764 |
| 12 | -20.97 | 5.1468 | -24.04 | 2.0786 |
| 13 | -14.40 | 0.6457 | -14.46 | 0.5942 |
| 14 | -6.18 | -3.1793 | -6.17 | -3.1745 |
| 15 | -12.39 | 3.7125 | -12.41 | 3.6922 |
| 16 | 1.25 | 4.4466 | 1.13 | 4.3298 |
| 17 | -13.63 | -0.7341 | -13.54 | -0.6377 |
| 18 | -11.00 | -1.5029 | -10.95 | -1.4511 |
| 19 | -4.93 | 1.2673 | -5.04 | 1.1554 |
| 20 | -19.15 | -2.6491 | -18.45 | -1.9464 |
| 21 | -30.44 | 1.1649 | -30.44 | 1.1639 |
| 22 | 3.81 | -1.7878 | 3.93 | -1.6722 |
| 23 | -26.61 | -6.5078 | -26.24 | -6.1435 |
| 24 | -5.06 | -2.6588 | -5.06 | -2.6577 |
| 25 | -18.14 | -4.3432 | -18.02 | -4.2170 |
| 26 | -1.12 | -0.5205 | -1.12 | -0.5168 |
| 27 | -12.36 | 2.0407 | -12.44 | 1.9556 |
| 28 | -6.84 | 3.9556 | -7.54 | 3.2644 |
| 29 | -8.15 | -1.1462 | -7.50 | -0.4953 |
| 30 | -2.63 | 0.6688 | -2.59 | 0.7135 |
| MD | -0.02 | -0.08 | ||
| MAD | 3.19 | 2.95 | ||
| RMSD | 4.23 | 4.10 | ||