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.
| SOS-MP2 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 37.35 | 19.2127 |
| 2 | 103.23 | 20.0139 |
| 3 | 50.53 | 8.3521 |
| 4 | 50.53 | 8.3521 |
| 5 | 23.55 | 5.5454 |
| 6 | 23.55 | 5.5454 |
| 7 | 38.68 | 8.2994 |
| 8 | 64.44 | 7.4185 |
| 9 | 31.02 | 28.7457 |
| 10 | 136.12 | 29.9370 |
| 11 | 23.84 | 16.4141 |
| 12 | 78.78 | 18.6083 |
| 13 | 0.35 | 0.6886 |
| 14 | 0.35 | 0.6886 |
| 15 | 14.40 | 1.0184 |
| 16 | 14.40 | 1.0184 |
| 17 | 5.66 | 2.5555 |
| 18 | 5.66 | 2.5555 |
| 19 | 15.71 | 2.0992 |
| 20 | 15.71 | 2.0992 |
| 21 | -11.32 | 1.2193 |
| 22 | 22.93 | 2.8192 |
| 23 | 4.41 | 1.5207 |
| 24 | 31.92 | 2.2953 |
| 25 | -2.37 | 0.4063 |
| 26 | 18.54 | 1.2109 |
| 27 | 11.94 | 0.9812 |
| 28 | 47.90 | 0.7000 |
| 29 | 28.52 | 13.8307 |
| 30 | 10.25 | -0.4680 |
| 31 | 6.20 | 3.0316 |
| 32 | 22.96 | 0.2795 |
| 33 | 10.44 | 8.7221 |
| 34 | 48.87 | 7.1248 |
| 35 | 16.59 | 9.7383 |
| 36 | 41.25 | 8.2795 |
| 37 | 52.56 | 4.3990 |
| 38 | 35.80 | 2.6888 |
| 39 | 8.50 | 2.7990 |
| 40 | 12.07 | 3.3713 |
| 41 | 11.28 | 6.1839 |
| 42 | 27.96 | 6.7563 |
| 43 | 15.39 | 3.2905 |
| 44 | 18.67 | 3.3690 |
| 45 | 12.61 | 5.9055 |
| 46 | 26.00 | 6.3994 |
| 47 | 13.24 | 3.6435 |
| 48 | 13.24 | 3.6435 |
| 49 | 12.37 | 9.1748 |
| 50 | 22.64 | 9.9400 |
| 51 | 4.88 | 3.1821 |
| 52 | 11.73 | 3.8329 |
| 53 | 10.35 | 6.9472 |
| 54 | 26.58 | 6.6817 |
| 55 | 7.01 | 5.2120 |
| 56 | 38.89 | 5.4931 |
| 57 | 20.06 | 6.3623 |
| 58 | 15.05 | 6.9457 |
| 59 | 5.88 | 2.7834 |
| 60 | 27.60 | 4.3955 |
| 61 | 17.57 | 6.8733 |
| 62 | 19.31 | 6.2114 |
| 63 | 6.98 | 3.4781 |
| 64 | 21.16 | 3.8588 |
| 65 | 19.49 | 9.6887 |
| 66 | 21.32 | 10.9229 |
| 67 | 14.50 | 6.4984 |
| 68 | 26.17 | 3.7711 |
| 69 | 15.30 | 7.8029 |
| 70 | 24.13 | 5.8350 |
| 71 | 16.58 | 6.1796 |
| 72 | 22.55 | 5.1489 |
| 73 | 18.78 | 4.2830 |
| 74 | 21.91 | 4.1116 |
| 75 | 43.37 | 4.9696 |
| 76 | 43.37 | 4.9696 |
| MD | 6.17 | |
| MAD | 6.18 | |
| RMSD | 8.37 | |