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.
| revPBE38 | revPBE38-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 119.90 | -9.0762 | 121.92 | -7.0625 |
| 2 | 27.85 | 17.6532 | 30.66 | 20.4630 |
| 3 | -66.20 | -1.6845 | -63.17 | 1.3510 |
| 4 | 60.38 | -3.8317 | 66.10 | 1.8844 |
| 5 | 109.74 | 6.3964 | 112.72 | 9.3831 |
| 6 | 93.09 | -1.7763 | 95.90 | 1.0415 |
| 7 | -78.08 | 5.7135 | -77.04 | 6.7526 |
| 8 | -95.07 | -7.2104 | -94.40 | -6.5432 |
| 9 | 103.02 | 1.1687 | 107.04 | 5.1876 |
| 10 | 58.22 | -15.2155 | 60.05 | -13.3812 |
| 11 | -62.51 | 7.4148 | -59.85 | 10.0762 |
| 12 | 7.35 | 1.0623 | 8.06 | 1.7676 |
| 13 | 5.11 | 12.8373 | 8.28 | 16.0034 |
| 14 | 207.12 | -5.7177 | 209.21 | -3.6271 |
| 15 | 156.76 | -11.0277 | 161.06 | -6.7207 |
| 16 | 69.72 | -0.9297 | 70.23 | -0.4192 |
| 17 | 84.19 | -9.6010 | 87.95 | -5.8386 |
| 18 | -4.06 | -1.9182 | -3.20 | -1.0571 |
| 19 | 90.43 | 10.6180 | 93.46 | 13.6551 |
| 20 | 309.77 | -5.3619 | 312.04 | -3.0849 |
| 21 | 129.25 | -16.1332 | 133.32 | -12.0614 |
| 22 | 86.37 | 4.3476 | 90.09 | 8.0680 |
| 23 | 31.46 | -1.9462 | 32.21 | -1.1987 |
| 24 | 163.29 | -3.3339 | 167.85 | 1.2262 |
| 25 | -23.24 | 11.5582 | -19.82 | 14.9822 |
| 26 | -51.13 | 2.7960 | -49.20 | 4.7214 |
| 27 | -69.97 | -5.7107 | -69.58 | -5.3185 |
| 28 | 228.57 | 0.2770 | 232.16 | 3.8676 |
| 29 | 130.62 | -10.9058 | 136.17 | -5.3525 |
| 30 | 7.59 | 12.8261 | 9.78 | 15.0233 |
| 31 | 196.52 | -2.8348 | 199.44 | 0.0865 |
| 32 | 309.95 | -36.8188 | 312.66 | -34.1069 |
| 33 | 244.26 | -2.5791 | 247.89 | 1.0549 |
| 34 | -3.88 | 5.8388 | -1.49 | 8.2270 |
| 35 | -11.87 | -6.9518 | -10.56 | -5.6444 |
| 36 | -36.36 | -1.9278 | -34.14 | 0.2879 |
| 37 | -210.60 | -11.2386 | -205.65 | -6.2894 |
| 38 | 41.65 | -0.0024 | 45.49 | 3.8396 |
| 39 | 35.29 | 9.7719 | 40.18 | 14.6596 |
| 40 | 144.07 | -0.9051 | 151.16 | 6.1823 |
| 41 | 272.31 | -0.8195 | 276.21 | 3.0797 |
| 42 | 310.39 | -5.6971 | 312.81 | -3.2773 |
| 43 | 17.32 | -14.5328 | 22.80 | -9.0442 |
| 44 | 2.49 | -1.2616 | 3.70 | -0.0504 |
| 45 | 63.69 | -1.8603 | 64.41 | -1.1341 |
| 46 | 33.02 | -3.6046 | 34.13 | -2.4977 |
| 47 | 58.22 | 8.7024 | 60.01 | 10.4977 |
| 48 | 75.46 | -20.8671 | 79.48 | -16.8435 |
| 49 | 87.17 | -6.3338 | 93.37 | -0.1306 |
| 50 | 58.64 | -3.9780 | 62.67 | 0.0493 |
| 51 | 86.38 | -1.9111 | 88.64 | 0.3478 |
| 52 | -21.99 | -9.2926 | -19.34 | -6.6505 |
| 53 | 32.35 | -15.6380 | 34.35 | -13.6368 |
| 54 | 19.40 | 2.4472 | 25.35 | 8.3974 |
| 55 | 416.59 | -17.0701 | 423.84 | -9.8209 |
| 56 | 239.15 | -9.3106 | 241.70 | -6.7567 |
| 57 | 63.78 | -1.5151 | 64.24 | -1.0601 |
| 58 | 18.04 | 4.8232 | 19.25 | 6.0266 |
| 59 | 48.12 | -1.6981 | 51.54 | 1.7278 |
| 60 | 288.28 | 6.1600 | 292.39 | 10.2714 |
| 61 | 90.69 | -6.2506 | 95.73 | -1.2124 |
| 62 | 1.16 | -1.0469 | 2.79 | 0.5781 |
| 63 | 316.44 | -14.6616 | 322.95 | -8.1529 |
| 64 | -48.31 | -2.9512 | -47.61 | -2.2479 |
| 65 | 165.88 | -19.4758 | 171.90 | -13.4546 |
| 66 | 12.41 | 4.5354 | 15.14 | 7.2671 |
| 67 | 131.37 | -2.3414 | 133.68 | -0.0346 |
| 68 | 108.84 | 5.0917 | 110.67 | 6.9225 |
| 69 | 210.48 | 9.2304 | 213.67 | 12.4265 |
| 70 | 59.87 | -2.7279 | 64.12 | 1.5238 |
| 71 | 75.52 | -19.7909 | 78.08 | -17.2330 |
| 72 | 120.65 | -28.2853 | 121.84 | -27.1000 |
| 73 | -42.03 | -4.5275 | -40.30 | -2.7979 |
| 74 | 10.62 | -6.7715 | 11.91 | -5.4824 |
| 75 | 32.58 | 0.0194 | 35.87 | 3.3108 |
| 76 | 64.73 | -0.7695 | 65.23 | -0.2653 |
| 77 | 101.38 | 9.7383 | 105.13 | 13.4905 |
| 78 | 205.27 | -19.9666 | 208.80 | -16.4349 |
| 79 | 138.88 | -0.6601 | 141.97 | 2.4319 |
| 80 | 31.94 | -5.2776 | 33.79 | -3.4282 |
| 81 | 92.07 | 5.2411 | 93.91 | 7.0857 |
| 82 | -122.46 | -2.0158 | -120.28 | 0.1591 |
| 83 | -183.39 | -14.3458 | -181.07 | -12.0228 |
| 84 | -19.43 | -1.0826 | -18.32 | 0.0248 |
| 85 | -136.76 | -19.0465 | -135.53 | -17.8122 |
| 86 | 7.35 | 0.9939 | 8.09 | 1.7343 |
| 87 | -65.93 | -11.4701 | -64.13 | -9.6669 |
| 88 | -411.86 | -16.9767 | -408.26 | -13.3787 |
| 89 | -207.18 | -7.0011 | -204.66 | -4.4801 |
| 90 | -105.07 | 3.9302 | -103.95 | 5.0451 |
| 91 | 20.44 | -17.2210 | 23.41 | -14.2538 |
| 92 | -10.67 | -2.8321 | -7.77 | 0.0691 |
| 93 | 30.68 | 13.2734 | 33.18 | 15.7793 |
| 94 | 36.39 | -8.2314 | 39.40 | -5.2218 |
| 95 | -360.98 | -19.1656 | -356.15 | -14.3317 |
| 96 | -85.06 | 2.6924 | -82.64 | 5.1108 |
| 97 | -132.70 | -1.2425 | -128.96 | 2.5042 |
| 98 | 168.50 | -13.1017 | 172.27 | -9.3311 |
| 99 | 58.67 | -9.1932 | 61.11 | -6.7584 |
| 100 | -101.67 | -2.8142 | -101.00 | -2.1440 |
| 101 | 15.52 | -4.9327 | 18.13 | -2.3244 |
| 102 | -15.47 | -4.9393 | -10.85 | -0.3185 |
| 103 | -171.66 | 0.0413 | -169.11 | 2.5870 |
| 104 | -217.73 | -9.8318 | -216.55 | -8.6511 |
| 105 | -106.42 | 0.8663 | -103.90 | 3.3842 |
| 106 | -102.97 | -2.0508 | -100.21 | 0.7062 |
| 107 | -99.98 | 24.8178 | -97.52 | 27.2778 |
| 108 | -123.29 | 2.6668 | -119.53 | 6.4270 |
| 109 | 0.59 | 9.0641 | 2.01 | 10.4880 |
| 110 | -197.47 | -10.4566 | -195.38 | -8.3643 |
| 111 | -359.05 | 3.3079 | -356.72 | 5.6390 |
| 112 | -386.52 | -26.6812 | -383.14 | -23.2975 |
| 113 | 21.17 | -24.3014 | 25.23 | -20.2389 |
| 114 | -139.67 | 7.2302 | -136.03 | 10.8698 |
| 115 | -72.66 | -4.7215 | -70.37 | -2.4271 |
| 116 | 265.08 | -10.0716 | 269.03 | -6.1289 |
| 117 | -31.89 | -6.4313 | -29.91 | -4.4491 |
| 118 | 32.10 | -20.4690 | 33.68 | -18.8837 |
| 119 | 247.91 | 6.5455 | 250.55 | 9.1817 |
| 120 | 44.54 | -0.6333 | 47.20 | 2.0264 |
| 121 | -66.47 | -7.0186 | -65.51 | -6.0567 |
| 122 | 163.14 | -29.7291 | 166.16 | -26.7035 |
| 123 | -113.47 | 12.1020 | -109.96 | 15.6143 |
| 124 | -321.02 | -9.6343 | -319.15 | -7.7613 |
| 125 | 44.37 | -18.2502 | 48.94 | -13.6815 |
| 126 | 50.07 | -9.9823 | 53.12 | -6.9275 |
| 127 | -69.77 | -5.6674 | -69.40 | -5.2977 |
| 128 | -70.80 | -8.6246 | -64.97 | -2.7849 |
| 129 | -613.35 | -42.7383 | -610.25 | -39.6373 |
| 130 | -207.22 | -15.1089 | -205.05 | -12.9463 |
| 131 | -99.53 | -3.5314 | -96.94 | -0.9412 |
| 132 | -45.60 | -7.6920 | -43.55 | -5.6414 |
| 133 | 122.01 | 14.3587 | 125.68 | 18.0336 |
| 134 | -83.10 | -1.1634 | -82.50 | -0.5572 |
| 135 | 54.60 | 15.0902 | 58.57 | 19.0567 |
| 136 | 32.79 | -16.3883 | 35.51 | -13.6706 |
| 137 | -8.03 | -1.6785 | -7.41 | -1.0651 |
| 138 | 46.64 | -0.8340 | 48.98 | 1.5089 |
| 139 | -273.65 | -6.9542 | -270.21 | -3.5135 |
| 140 | 7.83 | -17.5626 | 10.40 | -14.9930 |
| 141 | -118.00 | -3.2058 | -115.15 | -0.3548 |
| 142 | -114.67 | -28.4044 | -110.38 | -24.1177 |
| 143 | -192.63 | -0.2107 | -189.95 | 2.4636 |
| 144 | 182.57 | 3.5115 | 186.65 | 7.5903 |
| 145 | -182.32 | -8.4265 | -180.18 | -6.2912 |
| 146 | -63.82 | -8.8129 | -62.42 | -7.4164 |
| 147 | -75.19 | -7.1327 | -73.38 | -5.3274 |
| 148 | -287.31 | -27.5405 | -285.67 | -25.8977 |
| 149 | -117.19 | -0.1939 | -114.13 | 2.8641 |
| 150 | -127.89 | -8.5237 | -125.68 | -6.3111 |
| 151 | -229.51 | -4.3028 | -227.72 | -2.5169 |
| 152 | 49.52 | -9.6713 | 52.58 | -6.6092 |
| 153 | 282.19 | -19.4641 | 287.88 | -13.7710 |
| 154 | -333.68 | -21.0186 | -332.22 | -19.5637 |
| 155 | -86.79 | -14.5583 | -85.57 | -13.3355 |
| 156 | -81.98 | -4.1930 | -80.35 | -2.5635 |
| 157 | -249.85 | -9.1740 | -248.83 | -8.1478 |
| 158 | -191.34 | -27.2127 | -189.27 | -25.1445 |
| 159 | 172.58 | -7.8110 | 178.77 | -1.6198 |
| 160 | 134.67 | 6.8477 | 139.66 | 11.8378 |
| 161 | -67.04 | 12.3194 | -62.80 | 16.5584 |
| 162 | -69.85 | -5.6043 | -69.57 | -5.3243 |
| 163 | -59.03 | -16.5465 | -55.33 | -12.8431 |
| 164 | 45.83 | -6.4538 | 49.55 | -2.7352 |
| 165 | -164.63 | -28.0001 | -161.69 | -25.0628 |
| MD | -5.21 | -2.41 | ||
| MAD | 8.92 | 8.11 | ||
| RMSD | 11.90 | 10.96 | ||