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 | 313.66 | -1.2391 |
| 2 | 126.02 | 2.7239 |
| 3 | 210.90 | -4.0005 |
| 4 | 195.12 | 4.7180 |
| 5 | 261.17 | 1.5693 |
| 6 | 334.59 | -0.7119 |
| 7 | 315.47 | 1.6703 |
| 8 | 401.08 | -0.6210 |
| 9 | 119.87 | 1.3711 |
| 10 | 176.24 | -0.0564 |
| 11 | 136.96 | -1.0442 |
| 12 | 186.34 | -1.6608 |
| 13 | 240.53 | -1.3686 |
| 14 | 239.39 | 0.3907 |
| 15 | 299.29 | 0.1923 |
| 16 | 298.28 | 1.9382 |
| 17 | 234.88 | -0.8138 |
| 18 | 301.54 | 0.6248 |
| 19 | 291.70 | -0.9466 |
| 20 | 370.37 | -0.9362 |
| 21 | 256.65 | 1.2656 |
| 22 | 234.37 | 0.2612 |
| 23 | 227.75 | 1.3874 |
| 24 | 226.37 | -1.4510 |
| 25 | 240.05 | 0.7548 |
| 26 | 294.73 | 0.2675 |
| 27 | 263.77 | -0.8108 |
| 28 | 241.87 | -1.8394 |
| 29 | 323.28 | 0.2941 |
| 30 | 356.24 | -3.1216 |
| 31 | 279.63 | 1.9001 |
| 32 | 247.76 | 4.9044 |
| 33 | 216.42 | 0.6834 |
| 34 | 264.80 | -0.2789 |
| 35 | 290.62 | -1.0840 |
| 36 | 262.02 | 0.8680 |
| MD | 0.16 | |
| MAD | 1.38 | |
| RMSD | 1.81 | |