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 | 313.25 | -1.6463 | 313.25 | -1.6463 |
| 2 | 125.58 | 2.2782 | 125.58 | 2.2782 |
| 3 | 207.04 | -7.8556 | 207.04 | -7.8556 |
| 4 | 194.80 | 4.3986 | 194.80 | 4.3986 |
| 5 | 260.88 | 1.2810 | 260.88 | 1.2810 |
| 6 | 334.44 | -0.8601 | 334.44 | -0.8601 |
| 7 | 315.26 | 1.4637 | 315.26 | 1.4637 |
| 8 | 401.33 | -0.3716 | 401.33 | -0.3716 |
| 9 | 119.54 | 1.0358 | 119.54 | 1.0358 |
| 10 | 173.70 | -2.5980 | 173.70 | -2.5980 |
| 11 | 135.55 | -2.4475 | 135.55 | -2.4475 |
| 12 | 184.97 | -3.0305 | 184.97 | -3.0305 |
| 13 | 239.09 | -2.8069 | 239.09 | -2.8069 |
| 14 | 237.14 | -1.8633 | 237.14 | -1.8633 |
| 15 | 297.38 | -1.7199 | 297.38 | -1.7199 |
| 16 | 295.16 | -1.1796 | 295.14 | -1.2032 |
| 17 | 233.99 | -1.6990 | 233.98 | -1.7084 |
| 18 | 301.23 | 0.3160 | 301.23 | 0.3160 |
| 19 | 290.99 | -1.6606 | 290.99 | -1.6622 |
| 20 | 370.21 | -1.0975 | 370.21 | -1.0977 |
| 21 | 253.43 | -1.9562 | 253.48 | -1.9078 |
| 22 | 232.66 | -1.4498 | 232.66 | -1.4498 |
| 23 | 225.97 | -0.4008 | 225.97 | -0.4014 |
| 24 | 224.47 | -3.3514 | 224.42 | -3.4066 |
| 25 | 238.06 | -1.2388 | 238.06 | -1.2389 |
| 26 | 292.85 | -1.6066 | 292.85 | -1.6067 |
| 27 | 261.61 | -2.9762 | 261.60 | -2.9891 |
| 28 | 240.09 | -3.6186 | 240.08 | -3.6299 |
| 29 | 323.73 | 0.7420 | 323.73 | 0.7421 |
| 30 | 358.03 | -1.3301 | 358.03 | -1.3301 |
| 31 | 277.85 | 0.1218 | 277.85 | 0.1219 |
| 32 | 246.95 | 4.0981 | 246.95 | 4.0981 |
| 33 | 215.25 | -0.4849 | 215.25 | -0.4841 |
| 34 | 262.54 | -2.5475 | 262.54 | -2.5451 |
| 35 | 289.94 | -1.7629 | 289.94 | -1.7620 |
| 36 | 265.98 | 4.8259 | 265.98 | 4.8261 |
| MD | -0.92 | -0.92 | ||
| MAD | 2.06 | 2.06 | ||
| RMSD | 2.55 | 2.56 | ||