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 | 7.87 | 23.0674 |
| 2 | 32.59 | 30.6900 |
| 3 | 14.96 | 8.1642 |
| 4 | 0.59 | -6.4072 |
| 5 | 0.63 | 0.5321 |
| 6 | 1.86 | 0.4551 |
| 7 | -1.83 | 1.3739 |
| 8 | -1.06 | 0.2357 |
| 9 | -1.26 | 0.5437 |
| 10 | -10.66 | 6.8414 |
| 11 | -0.27 | 9.7303 |
| 12 | 3.15 | 11.7472 |
| 13 | -4.53 | 1.7743 |
| 14 | -4.75 | 1.5498 |
| 15 | -4.05 | 2.5451 |
| 16 | -3.76 | 2.6383 |
| 17 | -2.42 | 0.5787 |
| 18 | -2.74 | 1.1604 |
| 19 | -11.35 | 0.6525 |
| 20 | 5.24 | 0.5450 |
| 21 | -11.85 | 0.7526 |
| 22 | -9.44 | 1.6624 |
| 23 | -6.95 | 1.6546 |
| 24 | -11.84 | 0.9583 |
| 25 | -1.10 | 2.2044 |
| 26 | -2.54 | 1.3554 |
| 27 | -1.91 | 0.7862 |
| 28 | -4.65 | 1.2456 |
| 29 | -4.84 | 1.3622 |
| 30 | -3.38 | 0.8222 |
| 31 | 0.90 | 0.1958 |
| 32 | -9.50 | 1.2983 |
| 33 | -6.81 | 1.5910 |
| 34 | 3.17 | 0.4743 |
| 35 | -8.34 | 1.0599 |
| 36 | 0.92 | 0.9222 |
| 37 | -1.72 | 1.1767 |
| 38 | -12.20 | 10.3031 |
| 39 | -23.26 | 0.8444 |
| 40 | -24.40 | 0.9999 |
| 41 | -2.27 | 10.8280 |
| 42 | -5.01 | 1.3939 |
| 43 | -1.63 | 0.6715 |
| MD | 3.33 | |
| MAD | 3.62 | |
| RMSD | 7.05 | |