All results were obtained with the def2-QZVP basis set.
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.
| SVWN | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 134.97 | 5.9904 |
| 2 | 59.24 | 49.0388 |
| 3 | -15.02 | 49.4949 |
| 4 | 101.17 | 36.9524 |
| 5 | 127.44 | 24.0975 |
| 6 | 141.79 | 46.9310 |
| 7 | -85.10 | -1.3059 |
| 8 | -88.98 | -1.1216 |
| 9 | 155.29 | 53.4316 |
| 10 | 80.66 | 7.2289 |
| 11 | -23.48 | 46.4461 |
| 12 | 26.63 | 20.3403 |
| 13 | 2.52 | 10.2430 |
| 14 | 241.21 | 28.3738 |
| 15 | 190.28 | 22.4910 |
| 16 | 85.98 | 15.3250 |
| 17 | 109.78 | 15.9893 |
| 18 | 4.18 | 6.3220 |
| 19 | 117.10 | 37.2900 |
| 20 | 337.12 | 21.9947 |
| 21 | 145.20 | -0.1875 |
| 22 | 120.11 | 38.0873 |
| 23 | 38.47 | 5.0630 |
| 24 | 213.91 | 47.2915 |
| 25 | -7.45 | 27.3489 |
| 26 | -25.89 | 28.0362 |
| 27 | -67.33 | -3.0703 |
| 28 | 279.63 | 51.3409 |
| 29 | 141.39 | -0.1357 |
| 30 | 51.19 | 56.4279 |
| 31 | 204.44 | 5.0837 |
| 32 | 365.07 | 18.3096 |
| 33 | 249.98 | 3.1402 |
| 34 | -0.60 | 9.1182 |
| 35 | -5.57 | -0.6530 |
| 36 | -49.66 | -15.2297 |
| 37 | -210.55 | -11.1939 |
| 38 | 103.74 | 62.0813 |
| 39 | 45.49 | 19.9719 |
| 40 | 206.22 | 61.2450 |
| 41 | 318.62 | 45.4871 |
| 42 | 336.70 | 20.6195 |
| 43 | 41.80 | 9.9535 |
| 44 | 9.50 | 5.7526 |
| 45 | 76.68 | 11.1319 |
| 46 | 55.97 | 19.3418 |
| 47 | 84.03 | 34.5124 |
| 48 | 98.22 | 1.8973 |
| 49 | 123.20 | 29.6967 |
| 50 | 71.19 | 8.5689 |
| 51 | 117.60 | 29.3079 |
| 52 | -0.75 | 11.9467 |
| 53 | 58.44 | 10.4616 |
| 54 | 72.58 | 55.6299 |
| 55 | 426.31 | -7.3529 |
| 56 | 252.35 | 3.8964 |
| 57 | 76.09 | 10.7905 |
| 58 | 48.27 | 35.0470 |
| 59 | 51.93 | 2.1144 |
| 60 | 334.46 | 52.3381 |
| 61 | 117.27 | 20.3253 |
| 62 | 5.62 | 3.4133 |
| 63 | 333.84 | 2.7415 |
| 64 | -22.24 | 23.1132 |
| 65 | 191.53 | 6.1717 |
| 66 | 56.80 | 48.9215 |
| 67 | 174.75 | 41.0341 |
| 68 | 143.70 | 39.9516 |
| 69 | 244.60 | 43.3521 |
| 70 | 78.35 | 15.7572 |
| 71 | 96.29 | 0.9697 |
| 72 | 139.67 | -9.2676 |
| 73 | -17.57 | 19.9327 |
| 74 | 40.91 | 23.5196 |
| 75 | 73.67 | 41.1109 |
| 76 | 80.19 | 14.6963 |
| 77 | 155.60 | 63.9651 |
| 78 | 245.84 | 20.6074 |
| 79 | 145.03 | 5.4927 |
| 80 | 51.92 | 14.7009 |
| 81 | 107.75 | 20.9202 |
| 82 | -103.43 | 17.0068 |
| 83 | -185.14 | -16.0874 |
| 84 | -17.57 | 0.7719 |
| 85 | -179.51 | -61.7904 |
| 86 | 26.68 | 20.3185 |
| 87 | -42.28 | 12.1780 |
| 88 | -372.76 | 22.1220 |
| 89 | -177.46 | 22.7227 |
| 90 | -111.50 | -2.5010 |
| 91 | 58.13 | 20.4707 |
| 92 | -6.70 | 1.1419 |
| 93 | 51.84 | 34.4331 |
| 94 | 54.51 | 9.8865 |
| 95 | -365.14 | -23.3255 |
| 96 | -74.24 | 13.5128 |
| 97 | -132.03 | -0.5732 |
| 98 | 199.26 | 17.6501 |
| 99 | 76.56 | 8.6895 |
| 100 | -92.08 | 6.7751 |
| 101 | 26.07 | 5.6158 |
| 102 | 9.86 | 20.3947 |
| 103 | -140.03 | 31.6702 |
| 104 | -220.95 | -13.0536 |
| 105 | -81.74 | 25.5501 |
| 106 | -80.56 | 20.3549 |
| 107 | -61.72 | 63.0765 |
| 108 | -66.37 | 59.5919 |
| 109 | 23.61 | 32.0859 |
| 110 | -209.50 | -22.4877 |
| 111 | -358.61 | 3.7416 |
| 112 | -361.93 | -2.0842 |
| 113 | 36.10 | -9.3620 |
| 114 | -117.10 | 29.7986 |
| 115 | -21.65 | 46.2934 |
| 116 | 288.60 | 13.4413 |
| 117 | -33.11 | -7.6556 |
| 118 | 57.12 | 4.5479 |
| 119 | 253.93 | 12.5570 |
| 120 | 71.71 | 26.5326 |
| 121 | -67.45 | -7.9970 |
| 122 | 203.17 | 10.3034 |
| 123 | -84.01 | 41.5608 |
| 124 | -321.81 | -10.4295 |
| 125 | 62.03 | -0.5925 |
| 126 | 79.33 | 19.2845 |
| 127 | -67.41 | -3.3115 |
| 128 | -62.78 | -0.5960 |
| 129 | -619.78 | -49.1656 |
| 130 | -183.57 | 8.5321 |
| 131 | -94.22 | 1.7844 |
| 132 | -49.09 | -11.1765 |
| 133 | 149.98 | 42.3304 |
| 134 | -60.79 | 21.1492 |
| 135 | 116.17 | 76.6605 |
| 136 | 60.34 | 11.1670 |
| 137 | -6.20 | 0.1475 |
| 138 | 79.58 | 32.1069 |
| 139 | -257.32 | 9.3793 |
| 140 | 33.90 | 8.5153 |
| 141 | -76.65 | 38.1446 |
| 142 | -87.61 | -1.3424 |
| 143 | -175.44 | 16.9788 |
| 144 | 191.32 | 12.2653 |
| 145 | -143.24 | 30.6514 |
| 146 | -61.40 | -6.3941 |
| 147 | -70.49 | -2.4373 |
| 148 | -260.31 | -0.5311 |
| 149 | -68.56 | 48.4338 |
| 150 | -94.96 | 24.4011 |
| 151 | -219.38 | 5.8320 |
| 152 | 82.08 | 22.8910 |
| 153 | 298.45 | -3.1982 |
| 154 | -319.57 | -6.9159 |
| 155 | -73.48 | -1.2495 |
| 156 | -65.55 | 12.2349 |
| 157 | -248.65 | -7.9710 |
| 158 | -164.98 | -0.8599 |
| 159 | 204.85 | 24.4558 |
| 160 | 143.10 | 15.2844 |
| 161 | -28.83 | 50.5219 |
| 162 | -67.65 | -3.3972 |
| 163 | -30.06 | 12.4243 |
| 164 | 75.93 | 23.6451 |
| 165 | -143.17 | -6.5368 |
| MD | 16.31 | |
| MAD | 20.34 | |
| RMSD | 26.84 | |