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 | 36.88 | 18.7377 |
| 2 | 91.29 | 8.0719 |
| 3 | 47.62 | 5.4361 |
| 4 | 47.62 | 5.4361 |
| 5 | 22.05 | 4.0541 |
| 6 | 22.05 | 4.0541 |
| 7 | 35.93 | 5.5503 |
| 8 | 60.62 | 3.6017 |
| 9 | 32.36 | 30.0856 |
| 10 | 134.23 | 28.0494 |
| 11 | 21.71 | 14.2838 |
| 12 | 75.40 | 15.2267 |
| 13 | -1.58 | -1.2431 |
| 14 | -1.58 | -1.2431 |
| 15 | 13.10 | -0.2811 |
| 16 | 13.10 | -0.2811 |
| 17 | 4.18 | 1.0757 |
| 18 | 4.18 | 1.0757 |
| 19 | 15.03 | 1.4219 |
| 20 | 15.03 | 1.4219 |
| 21 | -12.07 | 0.4651 |
| 22 | 19.78 | -0.3267 |
| 23 | 4.34 | 1.4469 |
| 24 | 29.48 | -0.1366 |
| 25 | -4.78 | -1.9963 |
| 26 | 16.48 | -0.8497 |
| 27 | 10.32 | -0.6377 |
| 28 | 47.78 | 0.5811 |
| 29 | 28.14 | 13.4515 |
| 30 | 8.68 | -2.0400 |
| 31 | 5.53 | 2.3579 |
| 32 | 23.02 | 0.3375 |
| 33 | 10.00 | 8.2768 |
| 34 | 47.47 | 5.7240 |
| 35 | 14.27 | 7.4213 |
| 36 | 41.73 | 8.7586 |
| 37 | 52.61 | 4.4458 |
| 38 | 34.86 | 1.7467 |
| 39 | 9.96 | 4.2609 |
| 40 | 8.52 | -0.1752 |
| 41 | 7.56 | 2.4554 |
| 42 | 31.06 | 9.8625 |
| 43 | 12.97 | 0.8709 |
| 44 | 19.07 | 3.7667 |
| 45 | 7.99 | 1.2887 |
| 46 | 25.40 | 5.7999 |
| 47 | 12.75 | 3.1503 |
| 48 | 12.75 | 3.1503 |
| 49 | 7.20 | 3.9995 |
| 50 | 19.19 | 6.4937 |
| 51 | 2.68 | 0.9830 |
| 52 | 7.34 | -0.5573 |
| 53 | 5.87 | 2.4689 |
| 54 | 26.36 | 6.4552 |
| 55 | 4.84 | 3.0449 |
| 56 | 44.97 | 11.5669 |
| 57 | 16.68 | 2.9798 |
| 58 | 12.84 | 4.7392 |
| 59 | 5.28 | 2.1832 |
| 60 | 24.92 | 1.7219 |
| 61 | 17.84 | 7.1430 |
| 62 | 15.59 | 2.4877 |
| 63 | 6.37 | 2.8678 |
| 64 | 16.94 | -0.3620 |
| 65 | 15.59 | 5.7915 |
| 66 | 16.41 | 6.0107 |
| 67 | 11.66 | 3.6603 |
| 68 | 23.54 | 1.1391 |
| 69 | 12.30 | 4.7974 |
| 70 | 21.10 | 2.8011 |
| 71 | 11.95 | 1.5462 |
| 72 | 20.44 | 3.0383 |
| 73 | 14.42 | -0.0822 |
| 74 | 19.83 | 2.0348 |
| 75 | 34.98 | -3.4248 |
| 76 | 34.98 | -3.4248 |
| MD | 4.08 | |
| MAD | 4.53 | |
| RMSD | 7.11 | |