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 | 138.06 | 9.0796 |
| 2 | 0.36 | -9.8445 |
| 3 | -87.22 | -22.7043 |
| 4 | 60.66 | -3.5603 |
| 5 | 98.04 | -5.3019 |
| 6 | 82.59 | -12.2682 |
| 7 | -86.41 | -2.6162 |
| 8 | -88.86 | -0.9965 |
| 9 | 89.13 | -12.7250 |
| 10 | 83.17 | 9.7399 |
| 11 | -81.39 | -11.4667 |
| 12 | 2.35 | -3.9471 |
| 13 | -16.46 | -8.7325 |
| 14 | 219.44 | 6.6032 |
| 15 | 173.89 | 6.1044 |
| 16 | 67.85 | -2.8057 |
| 17 | 93.85 | 0.0604 |
| 18 | -5.39 | -3.2510 |
| 19 | 66.52 | -13.2903 |
| 20 | 314.37 | -0.7623 |
| 21 | 151.33 | 5.9500 |
| 22 | 81.67 | -0.3536 |
| 23 | 31.45 | -1.9588 |
| 24 | 160.48 | -6.1391 |
| 25 | -43.51 | -8.7078 |
| 26 | -61.68 | -7.7571 |
| 27 | -65.40 | -1.1466 |
| 28 | 230.77 | 2.4757 |
| 29 | 148.53 | 7.0062 |
| 30 | -15.81 | -10.5739 |
| 31 | 201.21 | 1.8512 |
| 32 | 349.22 | 2.4566 |
| 33 | 248.37 | 1.5336 |
| 34 | -12.05 | -2.3357 |
| 35 | -7.70 | -2.7837 |
| 36 | -30.30 | 4.1299 |
| 37 | -226.05 | -26.6888 |
| 38 | 39.49 | -2.1698 |
| 39 | 13.96 | -11.5643 |
| 40 | 126.39 | -18.5912 |
| 41 | 268.88 | -4.2499 |
| 42 | 315.70 | -0.3796 |
| 43 | 31.98 | 0.1289 |
| 44 | 2.72 | -1.0312 |
| 45 | 65.42 | -0.1287 |
| 46 | 31.87 | -4.7542 |
| 47 | 41.98 | -7.5345 |
| 48 | 104.17 | 7.8396 |
| 49 | 91.23 | -2.2746 |
| 50 | 60.30 | -2.3258 |
| 51 | 81.22 | -7.0749 |
| 52 | -11.49 | 1.2038 |
| 53 | 56.23 | 8.2493 |
| 54 | -4.04 | -20.9888 |
| 55 | 438.61 | 4.9470 |
| 56 | 251.01 | 2.5569 |
| 57 | 66.08 | 0.7802 |
| 58 | 9.04 | -4.1809 |
| 59 | 48.62 | -1.1924 |
| 60 | 277.28 | -4.8452 |
| 61 | 96.10 | -0.8355 |
| 62 | 2.34 | 0.1306 |
| 63 | 331.79 | 0.6944 |
| 64 | -51.31 | -5.9549 |
| 65 | 195.83 | 10.4671 |
| 66 | -1.61 | -9.4858 |
| 67 | 126.17 | -7.5507 |
| 68 | 97.75 | -5.9943 |
| 69 | 199.37 | -1.8828 |
| 70 | 61.81 | -0.7817 |
| 71 | 103.44 | 8.1225 |
| 72 | 165.31 | 16.3726 |
| 73 | -42.84 | -5.3357 |
| 74 | 9.38 | -8.0154 |
| 75 | 38.94 | 6.3787 |
| 76 | 62.83 | -2.6687 |
| 77 | 83.89 | -7.7523 |
| 78 | 228.29 | 3.0568 |
| 79 | 141.70 | 2.1604 |
| 80 | 32.99 | -4.2311 |
| 81 | 80.19 | -6.6391 |
| 82 | -123.46 | -3.0237 |
| 83 | -180.68 | -11.6325 |
| 84 | -18.23 | 0.1098 |
| 85 | -108.06 | 9.6572 |
| 86 | 2.42 | -3.9387 |
| 87 | -58.08 | -3.6143 |
| 88 | -391.04 | 3.8418 |
| 89 | -203.32 | -3.1378 |
| 90 | -109.23 | -0.2340 |
| 91 | 46.40 | 8.7331 |
| 92 | -7.82 | 0.0222 |
| 93 | 7.25 | -10.1498 |
| 94 | 50.49 | 5.8672 |
| 95 | -340.73 | 1.0856 |
| 96 | -90.54 | -2.7897 |
| 97 | -133.00 | -1.5367 |
| 98 | 191.62 | 10.0117 |
| 99 | 77.03 | 9.1622 |
| 100 | -104.23 | -5.3823 |
| 101 | 29.20 | 8.7438 |
| 102 | -7.54 | 2.9871 |
| 103 | -175.45 | -3.7495 |
| 104 | -213.46 | -5.5550 |
| 105 | -110.66 | -3.3727 |
| 106 | -103.22 | -2.3062 |
| 107 | -141.47 | -16.6757 |
| 108 | -133.53 | -7.5711 |
| 109 | -12.66 | -4.1802 |
| 110 | -184.89 | 2.1188 |
| 111 | -384.36 | -22.0012 |
| 112 | -356.11 | 3.7337 |
| 113 | 58.14 | 12.6695 |
| 114 | -163.18 | -16.2839 |
| 115 | -63.46 | 4.4866 |
| 116 | 280.64 | 5.4887 |
| 117 | -23.21 | 2.2515 |
| 118 | 60.08 | 7.5085 |
| 119 | 246.68 | 5.3101 |
| 120 | 42.54 | -2.6367 |
| 121 | -59.34 | 0.1068 |
| 122 | 207.10 | 14.2306 |
| 123 | -131.55 | -5.9768 |
| 124 | -348.60 | -37.2172 |
| 125 | 60.92 | -1.6992 |
| 126 | 66.82 | 6.7704 |
| 127 | -65.19 | -1.0870 |
| 128 | -66.69 | -4.5049 |
| 129 | -556.44 | 14.1764 |
| 130 | -190.98 | 1.1301 |
| 131 | -100.34 | -4.3361 |
| 132 | -34.27 | 3.6369 |
| 133 | 104.29 | -3.3615 |
| 134 | -88.48 | -6.5445 |
| 135 | 26.69 | -12.8236 |
| 136 | 57.21 | 8.0364 |
| 137 | -6.73 | -0.3768 |
| 138 | 50.02 | 2.5504 |
| 139 | -276.30 | -9.6028 |
| 140 | 31.35 | 5.9572 |
| 141 | -119.48 | -4.6838 |
| 142 | -73.08 | 13.1863 |
| 143 | -198.25 | -5.8301 |
| 144 | 172.74 | -6.3238 |
| 145 | -175.97 | -2.0815 |
| 146 | -53.11 | 1.8961 |
| 147 | -68.02 | 0.0332 |
| 148 | -260.36 | -0.5845 |
| 149 | -120.76 | -3.7599 |
| 150 | -124.12 | -4.7500 |
| 151 | -224.90 | 0.3113 |
| 152 | 65.17 | 5.9825 |
| 153 | 310.85 | 9.1933 |
| 154 | -311.88 | 0.7744 |
| 155 | -74.28 | -2.0459 |
| 156 | -86.94 | -9.1532 |
| 157 | -237.74 | 2.9374 |
| 158 | -157.43 | 6.6930 |
| 159 | 184.18 | 3.7939 |
| 160 | 123.32 | -4.4961 |
| 161 | -94.52 | -15.1690 |
| 162 | -65.32 | -1.0699 |
| 163 | -28.94 | 13.5461 |
| 164 | 59.20 | 6.9087 |
| 165 | -127.14 | 9.4860 |
| MD | -1.55 | |
| MAD | 5.97 | |
| RMSD | 8.10 | |