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.
| revPBE | revPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 108.95 | -20.0277 | 111.27 | -17.7129 |
| 2 | 5.36 | -4.8353 | 9.69 | -0.5137 |
| 3 | -39.48 | 25.0420 | -34.82 | 29.7007 |
| 4 | 49.65 | -14.5637 | 58.09 | -6.1295 |
| 5 | 94.22 | -9.1188 | 98.66 | -4.6825 |
| 6 | 98.27 | 3.4029 | 102.13 | 7.2667 |
| 7 | -74.25 | 9.5473 | -73.51 | 10.2808 |
| 8 | -83.11 | 4.7513 | -82.36 | 5.4975 |
| 9 | 111.38 | 9.5255 | 117.41 | 15.5559 |
| 10 | 55.41 | -18.0191 | 58.28 | -15.1561 |
| 11 | -58.43 | 11.4958 | -54.55 | 15.3751 |
| 12 | 8.64 | 2.3454 | 9.75 | 3.4614 |
| 13 | -5.21 | 2.5156 | -1.07 | 6.6612 |
| 14 | 195.35 | -17.4926 | 198.33 | -14.5138 |
| 15 | 141.39 | -26.3934 | 147.68 | -20.1052 |
| 16 | 68.68 | -1.9693 | 69.50 | -1.1509 |
| 17 | 80.25 | -13.5457 | 85.27 | -8.5222 |
| 18 | -0.50 | 1.6421 | 0.69 | 2.8343 |
| 19 | 79.29 | -0.5161 | 84.41 | 4.6024 |
| 20 | 295.61 | -19.5235 | 299.22 | -15.9095 |
| 21 | 128.08 | -17.3070 | 134.32 | -11.0677 |
| 22 | 68.37 | -13.6531 | 73.73 | -8.2894 |
| 23 | 31.46 | -1.9445 | 32.40 | -1.0062 |
| 24 | 156.18 | -10.4398 | 163.12 | -3.4969 |
| 25 | -40.27 | -5.4719 | -35.37 | -0.5762 |
| 26 | -53.16 | 0.7623 | -50.23 | 3.6908 |
| 27 | -60.97 | 3.2911 | -60.70 | 3.5583 |
| 28 | 216.39 | -11.9088 | 221.74 | -6.5528 |
| 29 | 112.23 | -29.2942 | 120.56 | -20.9667 |
| 30 | 2.80 | 8.0424 | 6.26 | 11.5036 |
| 31 | 185.58 | -13.7731 | 189.49 | -9.8606 |
| 32 | 312.45 | -34.3131 | 317.03 | -29.7330 |
| 33 | 227.90 | -18.9395 | 232.40 | -14.4373 |
| 34 | -7.74 | 1.9796 | -4.13 | 5.5903 |
| 35 | -5.78 | -0.8636 | -3.87 | 1.0507 |
| 36 | -38.20 | -3.7707 | -34.92 | -0.4897 |
| 37 | -186.43 | 12.9337 | -179.79 | 19.5704 |
| 38 | 43.08 | 1.4250 | 48.27 | 6.6196 |
| 39 | 28.09 | 2.5646 | 35.58 | 10.0583 |
| 40 | 139.36 | -5.6180 | 149.75 | 4.7703 |
| 41 | 253.92 | -19.2139 | 260.48 | -12.6584 |
| 42 | 296.15 | -19.9357 | 300.09 | -15.9963 |
| 43 | 15.13 | -16.7225 | 22.86 | -8.9915 |
| 44 | 1.58 | -2.1732 | 3.08 | -0.6675 |
| 45 | 60.62 | -4.9241 | 61.78 | -3.7696 |
| 46 | 41.34 | 4.7167 | 43.12 | 6.4975 |
| 47 | 46.85 | -2.6681 | 49.79 | 0.2719 |
| 48 | 79.04 | -17.2838 | 84.69 | -11.6406 |
| 49 | 77.27 | -16.2370 | 86.53 | -6.9710 |
| 50 | 50.91 | -11.7084 | 55.85 | -6.7690 |
| 51 | 80.09 | -8.2041 | 83.36 | -4.9355 |
| 52 | -12.94 | -0.2477 | -9.09 | 3.6012 |
| 53 | 41.87 | -6.1130 | 44.80 | -3.1860 |
| 54 | 14.24 | -2.7048 | 23.26 | 6.3101 |
| 55 | 385.20 | -48.4645 | 394.97 | -38.6894 |
| 56 | 228.42 | -20.0391 | 231.92 | -16.5372 |
| 57 | 60.89 | -4.4054 | 61.75 | -3.5498 |
| 58 | 12.10 | -1.1250 | 14.11 | 0.8928 |
| 59 | 42.12 | -7.7002 | 46.10 | -3.7158 |
| 60 | 261.62 | -20.5070 | 268.14 | -13.9817 |
| 61 | 82.23 | -14.7054 | 89.27 | -7.6654 |
| 62 | 0.57 | -1.6429 | 2.70 | 0.4914 |
| 63 | 303.49 | -27.6050 | 312.08 | -19.0227 |
| 64 | -42.94 | 2.4140 | -41.76 | 3.5987 |
| 65 | 155.38 | -29.9774 | 164.23 | -21.1270 |
| 66 | 7.16 | -0.7113 | 11.61 | 3.7341 |
| 67 | 125.30 | -8.4111 | 128.43 | -5.2838 |
| 68 | 100.85 | -2.8968 | 103.36 | -0.3867 |
| 69 | 186.30 | -14.9501 | 190.92 | -10.3329 |
| 70 | 54.03 | -8.5679 | 61.33 | -1.2643 |
| 71 | 79.37 | -15.9445 | 83.29 | -12.0254 |
| 72 | 126.31 | -22.6270 | 127.95 | -20.9876 |
| 73 | -31.48 | 6.0247 | -29.14 | 8.3656 |
| 74 | 29.62 | 12.2316 | 31.15 | 13.7574 |
| 75 | 30.95 | -1.6055 | 35.98 | 3.4188 |
| 76 | 64.04 | -1.4555 | 64.95 | -0.5488 |
| 77 | 89.17 | -2.4657 | 94.35 | 2.7103 |
| 78 | 200.68 | -24.5574 | 205.92 | -19.3178 |
| 79 | 125.34 | -14.2007 | 129.01 | -10.5315 |
| 80 | 38.23 | 1.0140 | 40.70 | 3.4846 |
| 81 | 79.18 | -7.6467 | 81.73 | -5.0909 |
| 82 | -115.29 | 5.1502 | -111.79 | 8.6525 |
| 83 | -154.32 | 14.7320 | -150.82 | 18.2293 |
| 84 | -19.01 | -0.6644 | -17.35 | 0.9957 |
| 85 | -127.00 | -9.2822 | -126.11 | -8.3924 |
| 86 | 8.58 | 2.2228 | 9.74 | 3.3857 |
| 87 | -48.11 | 6.3542 | -45.53 | 8.9310 |
| 88 | -376.81 | 18.0763 | -370.88 | 24.0046 |
| 89 | -182.01 | 18.1690 | -177.68 | 22.4964 |
| 90 | -105.96 | 3.0419 | -104.78 | 4.2142 |
| 91 | 25.81 | -11.8501 | 30.13 | -7.5282 |
| 92 | -9.05 | -1.2036 | -4.89 | 2.9538 |
| 93 | 11.93 | -5.4761 | 15.69 | -1.7165 |
| 94 | 23.41 | -21.2116 | 27.89 | -16.7294 |
| 95 | -331.35 | 10.4616 | -324.32 | 17.4973 |
| 96 | -85.45 | 2.2983 | -81.34 | 6.4084 |
| 97 | -132.89 | -1.4332 | -127.19 | 4.2743 |
| 98 | 148.97 | -32.6311 | 153.87 | -27.7355 |
| 99 | 50.28 | -17.5842 | 54.15 | -13.7161 |
| 100 | -89.02 | 9.8303 | -88.22 | 10.6319 |
| 101 | 3.58 | -16.8755 | 6.91 | -13.5435 |
| 102 | -17.62 | -7.0874 | -10.29 | 0.2355 |
| 103 | -166.12 | 5.5793 | -162.03 | 9.6694 |
| 104 | -191.59 | 16.3077 | -190.29 | 17.6068 |
| 105 | -101.22 | 6.0631 | -97.43 | 9.8526 |
| 106 | -96.70 | 4.2140 | -92.48 | 8.4333 |
| 107 | -110.47 | 14.3256 | -106.24 | 18.5524 |
| 108 | -127.73 | -1.7700 | -121.15 | 4.8066 |
| 109 | -8.45 | 0.0265 | -6.41 | 2.0657 |
| 110 | -182.55 | 4.4649 | -179.35 | 7.6637 |
| 111 | -335.57 | 26.7854 | -332.47 | 29.8876 |
| 112 | -355.67 | 4.1676 | -349.97 | 9.8719 |
| 113 | 40.89 | -4.5752 | 46.59 | 1.1195 |
| 114 | -128.52 | 18.3779 | -123.08 | 23.8192 |
| 115 | -58.13 | 9.8183 | -54.78 | 13.1588 |
| 116 | 235.59 | -39.5633 | 240.97 | -34.1811 |
| 117 | -26.47 | -1.0097 | -23.74 | 1.7201 |
| 118 | 38.55 | -14.0215 | 40.60 | -11.9677 |
| 119 | 211.72 | -29.6440 | 215.15 | -26.2169 |
| 120 | 39.43 | -5.7472 | 42.91 | -2.2673 |
| 121 | -58.57 | 0.8822 | -57.26 | 2.1897 |
| 122 | 159.44 | -33.4218 | 163.30 | -29.5644 |
| 123 | -121.40 | 4.1726 | -116.02 | 9.5495 |
| 124 | -284.86 | 26.5246 | -282.96 | 28.4240 |
| 125 | 47.14 | -15.4813 | 54.17 | -8.4528 |
| 126 | 46.25 | -13.7995 | 51.07 | -8.9805 |
| 127 | -60.82 | 3.2797 | -60.62 | 3.4789 |
| 128 | -66.41 | -4.2299 | -57.78 | 4.4002 |
| 129 | -538.12 | 32.4971 | -534.52 | 36.0997 |
| 130 | -185.27 | 6.8380 | -181.32 | 10.7839 |
| 131 | -97.26 | -1.2632 | -93.16 | 2.8355 |
| 132 | -37.19 | 0.7178 | -34.56 | 3.3505 |
| 133 | 94.74 | -12.9106 | 100.60 | -7.0485 |
| 134 | -76.10 | 5.8374 | -75.36 | 6.5784 |
| 135 | 30.30 | -9.2082 | 36.88 | -2.6295 |
| 136 | 41.99 | -7.1823 | 45.75 | -3.4277 |
| 137 | -7.38 | -1.0332 | -6.64 | -0.2898 |
| 138 | 40.34 | -7.1335 | 44.10 | -3.3714 |
| 139 | -255.48 | 11.2167 | -250.51 | 16.1848 |
| 140 | 13.37 | -12.0156 | 16.61 | -8.7767 |
| 141 | -116.11 | -1.3114 | -111.15 | 3.6483 |
| 142 | -105.09 | -18.8256 | -99.51 | -13.2383 |
| 143 | -186.92 | 5.4953 | -182.79 | 9.6205 |
| 144 | 165.50 | -13.5546 | 170.87 | -8.1906 |
| 145 | -150.40 | 23.4886 | -147.36 | 26.5328 |
| 146 | -53.72 | 1.2901 | -51.43 | 3.5785 |
| 147 | -65.27 | 2.7879 | -62.79 | 5.2709 |
| 148 | -247.61 | 12.1634 | -245.25 | 14.5271 |
| 149 | -116.58 | 0.4190 | -111.50 | 5.4937 |
| 150 | -109.63 | 9.7367 | -105.99 | 13.3750 |
| 151 | -211.16 | 14.0514 | -208.58 | 16.6269 |
| 152 | 42.38 | -16.8108 | 46.61 | -12.5803 |
| 153 | 260.44 | -41.2144 | 267.82 | -33.8341 |
| 154 | -290.54 | 22.1175 | -289.05 | 23.6047 |
| 155 | -64.53 | 7.6994 | -62.49 | 9.7427 |
| 156 | -68.13 | 9.6602 | -66.31 | 11.4833 |
| 157 | -226.58 | 14.1017 | -225.05 | 15.6329 |
| 158 | -163.34 | 0.7847 | -160.63 | 3.4920 |
| 159 | 147.96 | -32.4311 | 156.80 | -23.5916 |
| 160 | 113.76 | -14.0588 | 120.71 | -7.1090 |
| 161 | -74.83 | 4.5205 | -68.72 | 10.6361 |
| 162 | -60.83 | 3.4161 | -60.72 | 3.5263 |
| 163 | -57.57 | -15.0867 | -51.18 | -8.6952 |
| 164 | 40.42 | -11.8643 | 45.55 | -6.7357 |
| 165 | -136.12 | 0.5062 | -132.17 | 4.4582 |
| MD | -4.22 | -0.16 | ||
| MAD | 10.91 | 10.11 | ||
| RMSD | 14.49 | 13.10 | ||