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.
| XYG3 | XYG3-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 35.64 | -4.9542 | 37.35 | -3.2433 |
| 2 | 9.62 | -2.0569 | 9.56 | -2.1179 |
| 3 | 31.99 | -2.9533 | 32.32 | -2.6214 |
| 4 | 25.38 | -0.5143 | 25.52 | -0.3674 |
| 5 | 16.13 | -2.6638 | 17.02 | -1.7704 |
| 6 | 33.00 | 14.6995 | 31.32 | 13.0238 |
| 7 | 21.69 | -0.6161 | 22.19 | -0.1162 |
| 8 | 5.70 | -2.2056 | 5.85 | -2.0610 |
| 9 | 34.50 | -3.6272 | 34.74 | -3.3892 |
| 10 | 0.51 | -0.4456 | 0.54 | -0.4197 |
| 11 | 33.65 | -1.4342 | 33.78 | -1.2972 |
| 12 | 4.81 | -0.3939 | 4.93 | -0.2674 |
| 13 | -0.03 | -3.9012 | 0.26 | -3.6095 |
| 14 | 23.46 | 0.8686 | 23.32 | 0.7332 |
| 15 | 7.49 | -3.5754 | 7.72 | -3.3476 |
| 16 | 23.05 | -3.0337 | 23.60 | -2.4792 |
| 17 | 18.80 | 1.7835 | 18.60 | 1.5823 |
| 18 | 5.17 | 0.6546 | 5.01 | 0.4862 |
| 19 | 7.62 | -5.7635 | 8.09 | -5.2936 |
| 20 | -6.10 | -6.5776 | -5.04 | -5.5185 |
| 21 | 20.23 | -7.3801 | 20.54 | -7.0659 |
| 22 | 15.20 | -0.8537 | 15.52 | -0.5264 |
| MD | -1.59 | -1.35 | ||
| MAD | 3.23 | 2.79 | ||
| RMSD | 4.55 | 4.02 | ||