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.
| MP2 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 35.99 | 17.8494 |
| 2 | 88.91 | 5.6891 |
| 3 | 47.28 | 5.0984 |
| 4 | 47.28 | 5.0984 |
| 5 | 22.15 | 4.1536 |
| 6 | 22.15 | 4.1536 |
| 7 | 35.69 | 5.3052 |
| 8 | 60.08 | 3.0582 |
| 9 | 29.68 | 27.4073 |
| 10 | 132.63 | 26.4534 |
| 11 | 20.46 | 13.0308 |
| 12 | 74.27 | 14.0992 |
| 13 | -1.67 | -1.3266 |
| 14 | -1.67 | -1.3266 |
| 15 | 13.09 | -0.2882 |
| 16 | 13.09 | -0.2882 |
| 17 | 3.87 | 0.7717 |
| 18 | 3.87 | 0.7717 |
| 19 | 14.88 | 1.2674 |
| 20 | 14.88 | 1.2674 |
| 21 | -12.28 | 0.2567 |
| 22 | 19.63 | -0.4818 |
| 23 | 4.27 | 1.3850 |
| 24 | 29.42 | -0.1959 |
| 25 | -4.93 | -2.1465 |
| 26 | 16.52 | -0.8089 |
| 27 | 10.28 | -0.6800 |
| 28 | 48.21 | 1.0122 |
| 29 | 27.58 | 12.8948 |
| 30 | 8.42 | -2.3026 |
| 31 | 5.52 | 2.3531 |
| 32 | 22.61 | -0.0739 |
| 33 | 9.36 | 7.6375 |
| 34 | 46.65 | 4.9032 |
| 35 | 13.16 | 6.3062 |
| 36 | 41.25 | 8.2805 |
| 37 | 52.23 | 4.0692 |
| 38 | 34.69 | 1.5766 |
| 39 | 10.84 | 5.1436 |
| 40 | 7.99 | -0.7139 |
| 41 | 7.08 | 1.9761 |
| 42 | 31.86 | 10.6572 |
| 43 | 12.68 | 0.5833 |
| 44 | 19.57 | 4.2744 |
| 45 | 7.53 | 0.8319 |
| 46 | 25.42 | 5.8218 |
| 47 | 12.92 | 3.3240 |
| 48 | 12.92 | 3.3240 |
| 49 | 6.69 | 3.4859 |
| 50 | 18.78 | 6.0830 |
| 51 | 2.56 | 0.8618 |
| 52 | 6.60 | -1.3046 |
| 53 | 5.39 | 1.9924 |
| 54 | 26.41 | 6.5126 |
| 55 | 4.60 | 2.8020 |
| 56 | 46.03 | 12.6271 |
| 57 | 16.77 | 3.0671 |
| 58 | 12.41 | 4.3069 |
| 59 | 5.43 | 2.3266 |
| 60 | 24.25 | 1.0499 |
| 61 | 17.92 | 7.2182 |
| 62 | 15.39 | 2.2873 |
| 63 | 6.54 | 3.0450 |
| 64 | 16.00 | -1.3028 |
| 65 | 15.33 | 5.5274 |
| 66 | 15.00 | 4.6008 |
| 67 | 11.19 | 3.1935 |
| 68 | 23.69 | 1.2923 |
| 69 | 11.79 | 4.2914 |
| 70 | 21.16 | 2.8600 |
| 71 | 11.46 | 1.0551 |
| 72 | 20.38 | 2.9782 |
| 73 | 13.99 | -0.5102 |
| 74 | 19.78 | 1.9828 |
| 75 | 33.37 | -5.0266 |
| 76 | 33.37 | -5.0266 |
| MD | 3.73 | |
| MAD | 4.36 | |
| RMSD | 6.73 | |