All results were obtained with the def2-TZVPP and def2-QZVP basis sets and extrapolated to the CBS limit.
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. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| S2-MP2 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 313.77 | -1.1292 |
| 2 | 123.70 | 0.3999 |
| 3 | 206.80 | -8.1023 |
| 4 | 191.69 | 1.2853 |
| 5 | 259.90 | 0.2971 |
| 6 | 335.78 | 0.4774 |
| 7 | 314.97 | 1.1711 |
| 8 | 405.23 | 3.5344 |
| 9 | 116.44 | -2.0620 |
| 10 | 173.46 | -2.8372 |
| 11 | 134.71 | -3.2914 |
| 12 | 186.34 | -1.6611 |
| 13 | 242.18 | 0.2788 |
| 14 | 237.02 | -1.9797 |
| 15 | 300.32 | 1.2238 |
| 16 | 300.26 | 3.9227 |
| 17 | 240.40 | 4.7141 |
| 18 | 305.71 | 4.7930 |
| 19 | 299.04 | 6.3955 |
| 20 | 378.98 | 7.6675 |
| 21 | 256.05 | 0.6593 |
| 22 | 233.77 | -0.3322 |
| 23 | 225.86 | -0.5066 |
| 24 | 227.13 | -0.6941 |
| 25 | 241.07 | 1.7735 |
| 26 | 298.33 | 3.8664 |
| 27 | 268.93 | 4.3403 |
| 28 | 247.14 | 3.4315 |
| 29 | 335.17 | 12.1825 |
| 30 | 356.23 | -3.1337 |
| 31 | 268.63 | -9.0928 |
| 32 | 251.38 | 8.5302 |
| 33 | 213.44 | -2.2929 |
| 34 | 268.03 | 2.9508 |
| 35 | 296.80 | 5.1004 |
| 36 | 289.26 | 28.1091 |
| MD | 1.94 | |
| MAD | 4.01 | |
| RMSD | 6.39 | |