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. J. Chem. Theory Comput. 2011, 7, 291-309.
| DSD-BLYP | DSD-BLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 7.57 | -2.2357 | 9.18 | -0.6254 |
| 2 | 7.97 | -1.6933 | 9.22 | -0.4437 |
| 3 | 9.00 | -2.3731 | 10.72 | -0.6524 |
| 4 | 7.17 | -1.8695 | 8.50 | -0.5410 |
| 5 | 7.44 | -1.2677 | 8.39 | -0.3219 |
| 6 | 9.29 | -1.6194 | 10.49 | -0.4176 |
| 7 | 10.52 | -2.5335 | 12.42 | -0.6290 |
| 8 | 9.84 | -2.0549 | 11.35 | -0.5360 |
| 9 | 10.76 | -2.7660 | 12.79 | -0.7391 |
| 10 | 8.61 | -2.8241 | 10.60 | -0.8260 |
| 11 | 9.49 | -3.4787 | 11.88 | -1.0881 |
| 12 | 9.56 | -3.2053 | 11.90 | -0.8658 |
| 13 | 8.97 | -2.2591 | 10.58 | -0.6528 |
| 14 | 7.76 | -2.4045 | 9.45 | -0.7113 |
| 15 | 10.05 | -4.9967 | 13.45 | -1.5957 |
| 16 | 1.52 | -0.8574 | 1.61 | -0.7688 |
| 17 | 9.55 | -1.1200 | 10.23 | -0.4445 |
| 18 | 4.99 | -1.3621 | 5.49 | -0.8611 |
| 19 | 13.11 | -1.7652 | 14.28 | -0.5985 |
| 20 | 8.22 | -2.4339 | 9.51 | -1.1386 |
| 21 | 8.25 | -1.8571 | 9.18 | -0.9349 |
| 22 | 6.80 | -2.3257 | 8.03 | -1.1004 |
| 23 | 8.45 | -2.0325 | 9.50 | -0.9752 |
| 24 | 7.96 | -1.8550 | 8.89 | -0.9299 |
| 25 | 15.49 | -3.8142 | 17.65 | -1.6536 |
| 26 | 5.66 | -4.0076 | 8.02 | -1.6487 |
| 27 | 11.80 | -3.3891 | 13.70 | -1.4860 |
| 28 | 22.87 | -3.1838 | 24.90 | -1.1513 |
| 29 | 19.96 | -3.4863 | 22.22 | -1.2275 |
| 30 | 23.45 | -4.5111 | 26.37 | -1.5861 |
| 31 | 21.61 | -3.8040 | 24.24 | -1.1690 |
| 32 | 24.34 | -3.2223 | 25.85 | -1.7063 |
| 33 | 34.52 | -5.0438 | 37.55 | -2.0108 |
| 34 | 26.64 | -5.7771 | 29.80 | -2.6221 |
| 35 | 44.71 | -6.7324 | 49.31 | -2.1295 |
| 36 | 41.67 | -5.3884 | 44.22 | -2.8390 |
| MD | -2.93 | -1.10 | ||
| MAD | 2.93 | 1.10 | ||
| RMSD | 3.24 | 1.26 | ||