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 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | -0.96 | 0.0035 |
| 2 | -0.64 | 1.3906 |
| 3 | -2.38 | 0.1702 |
| 4 | -6.15 | -2.2680 |
| 5 | -9.84 | -2.8303 |
| 6 | -11.06 | -1.1032 |
| 7 | -19.81 | 0.3243 |
| 8 | -26.61 | -1.2421 |
| 9 | -29.41 | -2.9870 |
| 10 | -27.72 | -0.8667 |
| 11 | -23.97 | 2.3603 |
| 12 | -29.56 | -0.3343 |
| 13 | -30.96 | 1.7711 |
| 14 | -35.67 | -1.7568 |
| 15 | -40.39 | -1.5182 |
| 16 | -49.61 | -2.5321 |
| 17 | -49.04 | -0.6213 |
| 18 | -58.87 | 1.6004 |
| 19 | -66.50 | -1.7215 |
| 20 | -69.29 | -0.5749 |
| 21 | -77.12 | 3.6228 |
| 22 | -111.09 | -2.0297 |
| 23 | -137.86 | -3.5663 |
| 24 | -153.88 | -2.3123 |
| 25 | -219.39 | -6.6910 |
| MD | -0.95 | |
| MAD | 1.85 | |
| RMSD | 2.32 | |