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.
| SCS-MP2 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 36.90 | 18.7583 |
| 2 | 98.46 | 15.2390 |
| 3 | 49.45 | 7.2675 |
| 4 | 49.45 | 7.2675 |
| 5 | 23.08 | 5.0815 |
| 6 | 23.08 | 5.0815 |
| 7 | 37.68 | 7.3013 |
| 8 | 62.99 | 5.9651 |
| 9 | 30.57 | 28.2996 |
| 10 | 134.96 | 28.7758 |
| 11 | 22.72 | 15.2863 |
| 12 | 77.28 | 17.1053 |
| 13 | -0.32 | 0.0168 |
| 14 | -0.32 | 0.0168 |
| 15 | 13.96 | 0.5829 |
| 16 | 13.96 | 0.5829 |
| 17 | 5.06 | 1.9609 |
| 18 | 5.06 | 1.9609 |
| 19 | 15.43 | 1.8220 |
| 20 | 15.43 | 1.8220 |
| 21 | -11.64 | 0.8985 |
| 22 | 21.83 | 1.7189 |
| 23 | 4.37 | 1.4755 |
| 24 | 31.08 | 1.4649 |
| 25 | -3.22 | -0.4446 |
| 26 | 17.87 | 0.5376 |
| 27 | 11.39 | 0.4275 |
| 28 | 48.00 | 0.8041 |
| 29 | 28.21 | 13.5187 |
| 30 | 9.64 | -1.0796 |
| 31 | 5.98 | 2.8055 |
| 32 | 22.84 | 0.1617 |
| 33 | 10.08 | 8.3605 |
| 34 | 48.13 | 6.3842 |
| 35 | 15.44 | 8.5943 |
| 36 | 41.25 | 8.2798 |
| 37 | 52.45 | 4.2891 |
| 38 | 35.43 | 2.3181 |
| 39 | 9.28 | 3.5806 |
| 40 | 10.71 | 2.0096 |
| 41 | 9.88 | 4.7813 |
| 42 | 29.26 | 8.0566 |
| 43 | 14.49 | 2.3881 |
| 44 | 18.97 | 3.6708 |
| 45 | 10.91 | 4.2143 |
| 46 | 25.81 | 6.2069 |
| 47 | 13.14 | 3.5370 |
| 48 | 13.14 | 3.5370 |
| 49 | 10.48 | 7.2785 |
| 50 | 21.35 | 8.6544 |
| 51 | 4.11 | 2.4087 |
| 52 | 10.02 | 2.1204 |
| 53 | 8.70 | 5.2956 |
| 54 | 26.53 | 6.6254 |
| 55 | 6.21 | 4.4087 |
| 56 | 41.27 | 7.8711 |
| 57 | 18.96 | 5.2639 |
| 58 | 14.17 | 6.0661 |
| 59 | 5.73 | 2.6311 |
| 60 | 26.48 | 3.2803 |
| 61 | 17.69 | 6.9883 |
| 62 | 18.00 | 4.9034 |
| 63 | 6.83 | 3.3337 |
| 64 | 19.44 | 2.1383 |
| 65 | 18.10 | 8.3016 |
| 66 | 19.22 | 8.8155 |
| 67 | 13.40 | 5.3968 |
| 68 | 25.34 | 2.9449 |
| 69 | 14.13 | 6.6324 |
| 70 | 23.14 | 4.8433 |
| 71 | 14.87 | 4.4714 |
| 72 | 21.83 | 4.4253 |
| 73 | 17.19 | 2.6853 |
| 74 | 21.20 | 3.4020 |
| 75 | 40.04 | 1.6376 |
| 76 | 40.04 | 1.6376 |
| MD | 5.36 | |
| MAD | 5.40 | |
| RMSD | 7.66 | |