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 | 608.76 | 1.7363 |
| 2 | 418.50 | 7.5263 |
| 3 | 480.46 | 9.4877 |
| 4 | 717.58 | 4.5012 |
| 5 | 339.45 | -4.3030 |
| 6 | 525.57 | 23.5265 |
| 7 | 488.20 | 5.9234 |
| 8 | 479.58 | 4.9458 |
| 9 | 590.92 | 8.6159 |
| 10 | 263.19 | 4.4053 |
| 11 | 225.12 | 0.2620 |
| 12 | 308.00 | 11.4665 |
| 13 | 450.29 | 12.0136 |
| 14 | 103.83 | -30.8885 |
| 15 | 154.39 | 2.0163 |
| 16 | 439.52 | 8.5527 |
| 17 | 538.78 | 2.8889 |
| 18 | 302.09 | 11.5085 |
| 19 | 273.06 | 12.4450 |
| 20 | 363.64 | 16.7007 |
| 21 | 346.65 | 10.9004 |
| 22 | 288.00 | 7.2207 |
| 23 | 216.80 | 8.0199 |
| 24 | 172.37 | 4.0143 |
| 25 | 242.89 | 8.5361 |
| 26 | 230.96 | 5.6903 |
| 27 | 177.40 | 0.0382 |
| 28 | 316.93 | 4.2812 |
| 29 | 297.59 | 12.1380 |
| 30 | 131.98 | 3.8650 |
| 31 | 87.92 | -38.4747 |
| 32 | 105.59 | 4.1253 |
| 33 | 108.61 | -0.8823 |
| 34 | 109.22 | 2.0084 |
| 35 | 144.61 | 2.9654 |
| 36 | 238.14 | 5.1702 |
| 37 | 84.49 | 0.2671 |
| 38 | 189.15 | -1.5945 |
| 39 | 308.64 | 0.7659 |
| 40 | 422.66 | 2.2391 |
| 41 | 252.42 | -13.7394 |
| 42 | 412.08 | 6.5585 |
| 43 | 304.36 | 6.3436 |
| 44 | 151.96 | 4.9443 |
| 45 | 243.95 | 15.4721 |
| 46 | 268.36 | 8.6340 |
| 47 | 163.23 | -18.1202 |
| 48 | 159.48 | 6.7262 |
| 49 | 119.88 | -0.9362 |
| 50 | 50.69 | -2.3883 |
| 51 | 40.25 | 1.2147 |
| 52 | 243.34 | 1.0704 |
| 53 | 87.83 | 0.1021 |
| 54 | 184.77 | 0.8579 |
| 55 | 108.11 | 0.6110 |
| 56 | 126.69 | 0.2221 |
| 57 | 60.42 | -5.0297 |
| 58 | 64.74 | 1.9392 |
| 59 | 122.14 | 4.5548 |
| 60 | 101.81 | -2.4383 |
| 61 | 59.80 | 0.0454 |
| 62 | 0.05 | -2.6158 |
| 63 | 56.61 | -10.8470 |
| 64 | 85.14 | 0.1483 |
| 65 | 284.38 | 3.0899 |
| 66 | 113.91 | 8.6745 |
| 67 | 185.57 | 3.0530 |
| 68 | 84.26 | 1.1590 |
| 69 | 186.34 | 3.7463 |
| 70 | 324.80 | 11.3796 |
| 71 | 163.01 | 4.3620 |
| 72 | 73.85 | 0.2755 |
| 73 | 214.73 | 1.5635 |
| 74 | 166.84 | 3.0596 |
| 75 | 124.15 | 1.5279 |
| 76 | 73.44 | -0.4800 |
| 77 | 327.23 | 2.2831 |
| 78 | 200.61 | 7.5575 |
| 79 | 145.23 | 2.5233 |
| 80 | 175.18 | 2.9587 |
| 81 | 105.70 | -0.1189 |
| 82 | 134.38 | 1.6624 |
| 83 | 318.10 | 9.0029 |
| 84 | 362.09 | 2.1590 |
| 85 | 440.48 | -5.5982 |
| 86 | 568.43 | 4.3305 |
| 87 | 447.97 | 8.5257 |
| 88 | 285.22 | 5.8026 |
| 89 | 382.55 | 7.8897 |
| 90 | 404.49 | 14.3543 |
| 91 | 215.65 | 9.7576 |
| 92 | 239.95 | 12.0684 |
| 93 | 291.90 | 21.0464 |
| 94 | 161.30 | 13.8715 |
| 95 | 175.85 | 0.3244 |
| 96 | 276.83 | 7.7444 |
| 97 | 97.07 | 3.2934 |
| 98 | 170.66 | 4.4350 |
| 99 | 164.20 | -0.9305 |
| MD | 3.38 | |
| MAD | 6.19 | |
| RMSD | 8.91 | |