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 | -60.56 | 4.5150 | -60.51 | 4.5731 |
| 2 | -25.84 | 0.8005 | -25.66 | 0.9827 |
| 3 | -105.26 | -1.3503 | -105.26 | -1.3492 |
| 4 | -53.73 | -0.9936 | -53.91 | -1.1739 |
| 5 | -35.50 | -2.8507 | -35.46 | -2.8082 |
| 6 | -27.42 | -0.6944 | -27.42 | -0.6852 |
| 7 | -21.40 | -1.2898 | -21.46 | -1.3484 |
| 8 | -39.21 | -2.9745 | -39.07 | -2.8288 |
| 9 | 4.70 | 0.7266 | 4.69 | 0.7161 |
| 10 | -20.81 | -1.2994 | -20.86 | -1.3472 |
| 11 | -40.29 | -0.2608 | -40.39 | -0.3564 |
| 12 | -26.02 | 0.1012 | -26.61 | -0.4928 |
| 13 | -15.77 | -0.7226 | -15.78 | -0.7302 |
| 14 | -2.14 | 0.8643 | -2.14 | 0.8649 |
| 15 | -16.62 | -0.5248 | -16.63 | -0.5266 |
| 16 | -3.54 | -0.3445 | -3.55 | -0.3545 |
| 17 | -13.08 | -0.1802 | -13.07 | -0.1721 |
| 18 | -9.92 | -0.4157 | -9.91 | -0.4110 |
| 19 | -5.68 | 0.5198 | -5.69 | 0.5104 |
| 20 | -16.84 | -0.3381 | -16.71 | -0.2101 |
| 21 | -32.11 | -0.5096 | -32.11 | -0.5097 |
| 22 | 5.22 | -0.3827 | 5.23 | -0.3728 |
| 23 | -21.67 | -1.5749 | -21.63 | -1.5337 |
| 24 | -1.67 | 0.7272 | -1.67 | 0.7274 |
| 25 | -13.49 | 0.3070 | -13.48 | 0.3196 |
| 26 | -0.46 | 0.1371 | -0.46 | 0.1376 |
| 27 | -12.42 | 1.9760 | -12.43 | 1.9689 |
| 28 | -8.67 | 2.1339 | -8.79 | 2.0069 |
| 29 | -6.92 | 0.0776 | -6.80 | 0.2009 |
| 30 | -3.16 | 0.1355 | -3.16 | 0.1390 |
| MD | -0.12 | -0.14 | ||
| MAD | 0.99 | 1.01 | ||
| RMSD | 1.41 | 1.41 | ||