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.
| ωB97X-D | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 122.21 | -6.7686 |
| 2 | 26.51 | 16.3119 |
| 3 | -72.15 | -7.6298 |
| 4 | 63.25 | -0.9647 |
| 5 | 103.69 | 0.3527 |
| 6 | 83.63 | -11.2297 |
| 7 | -83.10 | 0.6958 |
| 8 | -94.71 | -6.8488 |
| 9 | 92.31 | -9.5464 |
| 10 | 65.59 | -7.8418 |
| 11 | -69.89 | 0.0355 |
| 12 | 7.22 | 0.9270 |
| 13 | 1.02 | 8.7471 |
| 14 | 202.16 | -10.6800 |
| 15 | 159.40 | -8.3820 |
| 16 | 69.62 | -1.0319 |
| 17 | 87.88 | -5.9094 |
| 18 | -4.56 | -2.4159 |
| 19 | 83.39 | 3.5791 |
| 20 | 308.71 | -6.4198 |
| 21 | 127.85 | -17.5368 |
| 22 | 86.43 | 4.4046 |
| 23 | 32.71 | -0.6931 |
| 24 | 160.76 | -5.8626 |
| 25 | -25.83 | 8.9656 |
| 26 | -50.28 | 3.6451 |
| 27 | -68.64 | -4.3875 |
| 28 | 226.63 | -1.6661 |
| 29 | 131.77 | -9.7501 |
| 30 | 0.69 | 5.9308 |
| 31 | 196.25 | -3.1013 |
| 32 | 315.99 | -30.7789 |
| 33 | 243.11 | -3.7260 |
| 34 | -6.06 | 3.6606 |
| 35 | -10.54 | -5.6267 |
| 36 | -36.30 | -1.8651 |
| 37 | -210.82 | -11.4632 |
| 38 | 35.39 | -6.2606 |
| 39 | 29.62 | 4.0968 |
| 40 | 135.59 | -9.3861 |
| 41 | 274.65 | 1.5167 |
| 42 | 308.74 | -7.3463 |
| 43 | 20.21 | -11.6360 |
| 44 | 3.84 | 0.0881 |
| 45 | 65.41 | -0.1329 |
| 46 | 29.41 | -7.2151 |
| 47 | 62.08 | 12.5608 |
| 48 | 81.03 | -15.2952 |
| 49 | 91.92 | -1.5830 |
| 50 | 61.12 | -1.4990 |
| 51 | 89.96 | 1.6622 |
| 52 | -21.74 | -9.0448 |
| 53 | 35.69 | -12.2975 |
| 54 | 12.54 | -4.4111 |
| 55 | 422.97 | -10.6934 |
| 56 | 245.10 | -3.3572 |
| 57 | 65.05 | -0.2436 |
| 58 | 17.61 | 4.3865 |
| 59 | 49.32 | -0.4960 |
| 60 | 284.06 | 1.9405 |
| 61 | 94.72 | -2.2233 |
| 62 | 3.12 | 0.9128 |
| 63 | 316.16 | -14.9410 |
| 64 | -46.69 | -1.3360 |
| 65 | 174.99 | -10.3678 |
| 66 | 12.26 | 4.3789 |
| 67 | 130.59 | -3.1237 |
| 68 | 108.46 | 4.7091 |
| 69 | 208.56 | 7.3129 |
| 70 | 60.79 | -1.7996 |
| 71 | 79.98 | -15.3320 |
| 72 | 131.83 | -17.1068 |
| 73 | -43.40 | -5.8984 |
| 74 | 3.59 | -13.8001 |
| 75 | 36.07 | 3.5150 |
| 76 | 64.57 | -0.9270 |
| 77 | 98.72 | 7.0819 |
| 78 | 206.22 | -19.0134 |
| 79 | 138.54 | -0.9921 |
| 80 | 30.16 | -7.0552 |
| 81 | 94.14 | 7.3133 |
| 82 | -120.71 | -0.2710 |
| 83 | -183.05 | -14.0004 |
| 84 | -19.07 | -0.7233 |
| 85 | -134.85 | -17.1347 |
| 86 | 7.28 | 0.9265 |
| 87 | -67.40 | -12.9380 |
| 88 | -407.63 | -12.7416 |
| 89 | -207.02 | -6.8441 |
| 90 | -108.27 | 0.7319 |
| 91 | 22.53 | -15.1370 |
| 92 | -8.85 | -1.0109 |
| 93 | 28.59 | 11.1886 |
| 94 | 37.95 | -6.6746 |
| 95 | -357.60 | -15.7865 |
| 96 | -85.24 | 2.5059 |
| 97 | -133.70 | -2.2426 |
| 98 | 174.74 | -6.8602 |
| 99 | 61.13 | -6.7394 |
| 100 | -100.19 | -1.3388 |
| 101 | 14.94 | -5.5113 |
| 102 | -12.67 | -2.1422 |
| 103 | -170.87 | 0.8236 |
| 104 | -218.64 | -10.7402 |
| 105 | -105.10 | 2.1905 |
| 106 | -102.88 | -1.9633 |
| 107 | -105.68 | 19.1165 |
| 108 | -122.58 | 3.3752 |
| 109 | -0.55 | 7.9278 |
| 110 | -194.59 | -7.5777 |
| 111 | -363.27 | -0.9143 |
| 112 | -379.15 | -19.3124 |
| 113 | 29.70 | -15.7625 |
| 114 | -142.38 | 4.5236 |
| 115 | -68.21 | -0.2693 |
| 116 | 264.57 | -10.5833 |
| 117 | -30.36 | -4.9008 |
| 118 | 37.86 | -14.7068 |
| 119 | 242.98 | 1.6146 |
| 120 | 46.58 | 1.4008 |
| 121 | -64.30 | -4.8466 |
| 122 | 166.62 | -26.2495 |
| 123 | -118.66 | 6.9147 |
| 124 | -323.03 | -11.6464 |
| 125 | 49.80 | -12.8210 |
| 126 | 52.99 | -7.0596 |
| 127 | -68.51 | -4.4137 |
| 128 | -65.28 | -3.1044 |
| 129 | -604.81 | -34.1980 |
| 130 | -205.86 | -13.7512 |
| 131 | -96.29 | -0.2897 |
| 132 | -49.12 | -11.2145 |
| 133 | 119.88 | 12.2349 |
| 134 | -82.40 | -0.4594 |
| 135 | 54.66 | 15.1461 |
| 136 | 36.71 | -12.4650 |
| 137 | -7.60 | -1.2488 |
| 138 | 52.50 | 5.0334 |
| 139 | -267.62 | -0.9260 |
| 140 | 12.92 | -12.4644 |
| 141 | -115.48 | -0.6840 |
| 142 | -102.99 | -16.7253 |
| 143 | -189.82 | 2.5934 |
| 144 | 181.97 | 2.9083 |
| 145 | -194.27 | -20.3767 |
| 146 | -61.96 | -6.9582 |
| 147 | -72.41 | -4.3504 |
| 148 | -285.93 | -26.1535 |
| 149 | -116.22 | 0.7713 |
| 150 | -128.45 | -9.0841 |
| 151 | -228.32 | -3.1168 |
| 152 | 53.67 | -5.5145 |
| 153 | 284.36 | -17.2932 |
| 154 | -332.10 | -19.4390 |
| 155 | -88.15 | -15.9212 |
| 156 | -84.44 | -6.6469 |
| 157 | -249.45 | -8.7654 |
| 158 | -185.09 | -20.9632 |
| 159 | 179.46 | -0.9312 |
| 160 | 134.91 | 7.0920 |
| 161 | -67.37 | 11.9831 |
| 162 | -68.67 | -4.4211 |
| 163 | -54.27 | -11.7848 |
| 164 | 50.94 | -1.3475 |
| 165 | -160.23 | -23.5978 |
| MD | -4.57 | |
| MAD | 7.47 | |
| RMSD | 9.95 | |