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 | 611.07 | 4.0459 |
| 2 | 414.20 | 3.2293 |
| 3 | 472.92 | 1.9539 |
| 4 | 720.03 | 6.9471 |
| 5 | 340.99 | -2.7599 |
| 6 | 524.12 | 22.0848 |
| 7 | 490.62 | 8.3351 |
| 8 | 483.05 | 8.4178 |
| 9 | 594.61 | 12.3059 |
| 10 | 258.93 | 0.1510 |
| 11 | 227.89 | 3.0324 |
| 12 | 312.18 | 15.6461 |
| 13 | 455.29 | 17.0053 |
| 14 | 98.30 | -36.4245 |
| 15 | 149.37 | -3.0037 |
| 16 | 432.93 | 1.9586 |
| 17 | 545.42 | 9.5294 |
| 18 | 301.20 | 10.6168 |
| 19 | 268.18 | 7.5560 |
| 20 | 356.33 | 9.3898 |
| 21 | 342.14 | 6.3853 |
| 22 | 283.45 | 2.6723 |
| 23 | 212.45 | 3.6750 |
| 24 | 168.67 | 0.3128 |
| 25 | 235.22 | 0.8663 |
| 26 | 227.09 | 1.8223 |
| 27 | 173.79 | -3.5708 |
| 28 | 311.97 | -0.6788 |
| 29 | 295.65 | 10.2029 |
| 30 | 125.07 | -3.0451 |
| 31 | 80.69 | -45.7025 |
| 32 | 102.66 | 1.2000 |
| 33 | 110.76 | 1.2673 |
| 34 | 109.94 | 2.7252 |
| 35 | 143.56 | 1.9233 |
| 36 | 238.29 | 5.3230 |
| 37 | 86.34 | 2.1217 |
| 38 | 188.66 | -2.0838 |
| 39 | 310.08 | 2.2051 |
| 40 | 425.03 | 4.6146 |
| 41 | 249.02 | -17.1423 |
| 42 | 411.16 | 5.6425 |
| 43 | 307.71 | 9.6895 |
| 44 | 149.34 | 2.3238 |
| 45 | 246.41 | 17.9308 |
| 46 | 266.51 | 6.7841 |
| 47 | 161.45 | -19.8977 |
| 48 | 159.39 | 6.6377 |
| 49 | 114.47 | -6.3537 |
| 50 | 49.16 | -3.9218 |
| 51 | 38.52 | -0.5162 |
| 52 | 248.12 | 5.8518 |
| 53 | 88.97 | 1.2395 |
| 54 | 186.47 | 2.5573 |
| 55 | 108.11 | 0.6078 |
| 56 | 122.97 | -3.5022 |
| 57 | 58.82 | -6.6255 |
| 58 | 62.87 | 0.0696 |
| 59 | 123.97 | 6.3766 |
| 60 | 99.02 | -5.2278 |
| 61 | 58.20 | -1.5463 |
| 62 | -0.54 | -3.2133 |
| 63 | 52.31 | -15.1481 |
| 64 | 86.70 | 1.7143 |
| 65 | 286.83 | 5.5373 |
| 66 | 112.27 | 7.0269 |
| 67 | 183.11 | 0.5868 |
| 68 | 86.34 | 3.2447 |
| 69 | 189.63 | 7.0430 |
| 70 | 325.50 | 12.0843 |
| 71 | 161.85 | 3.2018 |
| 72 | 75.50 | 1.9272 |
| 73 | 218.42 | 5.2451 |
| 74 | 164.71 | 0.9256 |
| 75 | 122.60 | -0.0150 |
| 76 | 75.24 | 1.3164 |
| 77 | 332.02 | 7.0687 |
| 78 | 198.74 | 5.6894 |
| 79 | 143.56 | 0.8523 |
| 80 | 173.61 | 1.3936 |
| 81 | 104.51 | -1.3136 |
| 82 | 132.41 | -0.3124 |
| 83 | 312.92 | 3.8221 |
| 84 | 362.73 | 2.8022 |
| 85 | 439.80 | -6.2782 |
| 86 | 569.47 | 5.3662 |
| 87 | 450.46 | 11.0180 |
| 88 | 283.26 | 3.8434 |
| 89 | 382.12 | 7.4619 |
| 90 | 399.61 | 9.4748 |
| 91 | 217.00 | 11.1065 |
| 92 | 236.07 | 8.1857 |
| 93 | 290.70 | 19.8464 |
| 94 | 156.08 | 8.6502 |
| 95 | 174.76 | -0.7686 |
| 96 | 276.33 | 7.2392 |
| 97 | 94.00 | 0.2201 |
| 98 | 169.50 | 3.2657 |
| 99 | 163.93 | -1.1956 |
| MD | 2.34 | |
| MAD | 6.19 | |
| RMSD | 9.36 | |