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.
| rPW86PBE | rPW86PBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 112.88 | -16.1014 | 114.18 | -14.8000 |
| 2 | 10.99 | 0.7868 | 12.78 | 2.5761 |
| 3 | -49.72 | 14.7950 | -47.81 | 16.7092 |
| 4 | 55.57 | -8.6416 | 58.85 | -5.3632 |
| 5 | 99.01 | -4.3282 | 101.10 | -2.2402 |
| 6 | 98.47 | 3.6122 | 100.31 | 5.4461 |
| 7 | -76.77 | 7.0202 | -75.87 | 7.9205 |
| 8 | -82.38 | 5.4761 | -81.91 | 5.9541 |
| 9 | 110.48 | 8.6280 | 113.11 | 11.2546 |
| 10 | 64.60 | -8.8362 | 65.78 | -7.6515 |
| 11 | -55.19 | 14.7322 | -53.58 | 16.3505 |
| 12 | 8.64 | 2.3512 | 9.10 | 2.8046 |
| 13 | -4.89 | 2.8414 | -2.76 | 4.9627 |
| 14 | 204.63 | -8.2064 | 206.02 | -6.8160 |
| 15 | 150.69 | -17.0968 | 153.37 | -14.4145 |
| 16 | 69.83 | -0.8215 | 70.20 | -0.4503 |
| 17 | 82.97 | -10.8219 | 85.68 | -8.1113 |
| 18 | -0.81 | 1.3319 | -0.05 | 2.0948 |
| 19 | 77.87 | -1.9379 | 79.97 | 0.1572 |
| 20 | 301.81 | -13.3195 | 303.28 | -11.8456 |
| 21 | 124.88 | -20.5072 | 127.46 | -17.9288 |
| 22 | 76.02 | -6.0078 | 78.26 | -3.7621 |
| 23 | 32.50 | -0.9082 | 33.04 | -0.3678 |
| 24 | 153.76 | -12.8597 | 156.44 | -10.1776 |
| 25 | -35.19 | -0.3954 | -33.12 | 1.6739 |
| 26 | -53.81 | 0.1144 | -52.64 | 1.2858 |
| 27 | -61.85 | 2.4041 | -61.50 | 2.7556 |
| 28 | 221.93 | -6.3666 | 224.13 | -4.1645 |
| 29 | 122.14 | -19.3845 | 125.76 | -15.7660 |
| 30 | 7.68 | 12.9193 | 9.15 | 14.3915 |
| 31 | 188.48 | -10.8760 | 190.41 | -8.9440 |
| 32 | 325.48 | -21.2838 | 327.72 | -19.0451 |
| 33 | 230.08 | -16.7583 | 232.52 | -14.3184 |
| 34 | -1.98 | 7.7326 | -0.42 | 9.2908 |
| 35 | -6.36 | -1.4394 | -5.37 | -0.4486 |
| 36 | -33.49 | 0.9435 | -32.01 | 2.4182 |
| 37 | -190.54 | 8.8213 | -186.84 | 12.5222 |
| 38 | 46.86 | 5.2089 | 49.21 | 7.5580 |
| 39 | 25.28 | -0.2390 | 28.41 | 2.8881 |
| 40 | 140.01 | -4.9672 | 144.61 | -0.3646 |
| 41 | 266.56 | -6.5736 | 268.95 | -4.1874 |
| 42 | 303.29 | -12.7888 | 304.83 | -11.2543 |
| 43 | 13.71 | -18.1364 | 17.28 | -14.5651 |
| 44 | 3.44 | -0.3111 | 4.16 | 0.4088 |
| 45 | 61.76 | -3.7836 | 62.25 | -3.2962 |
| 46 | 37.29 | 0.6657 | 38.08 | 1.4522 |
| 47 | 51.93 | 2.4142 | 53.15 | 3.6362 |
| 48 | 86.47 | -9.8529 | 89.08 | -7.2442 |
| 49 | 82.58 | -10.9239 | 86.05 | -7.4504 |
| 50 | 54.52 | -8.1045 | 57.10 | -5.5247 |
| 51 | 91.29 | 2.9978 | 92.89 | 4.5910 |
| 52 | -18.27 | -5.5799 | -16.53 | -3.8334 |
| 53 | 41.32 | -6.6595 | 42.66 | -5.3268 |
| 54 | 12.41 | -4.5339 | 16.22 | -0.7325 |
| 55 | 395.46 | -38.2019 | 400.27 | -33.3975 |
| 56 | 239.73 | -8.7290 | 241.52 | -6.9349 |
| 57 | 61.67 | -3.6245 | 61.96 | -3.3324 |
| 58 | 15.80 | 2.5785 | 16.51 | 3.2843 |
| 59 | 43.30 | -6.5118 | 45.70 | -4.1202 |
| 60 | 265.62 | -16.5005 | 267.95 | -14.1676 |
| 61 | 85.80 | -11.1390 | 88.96 | -7.9801 |
| 62 | 2.32 | 0.1101 | 3.42 | 1.2086 |
| 63 | 308.73 | -22.3669 | 313.37 | -17.7250 |
| 64 | -43.21 | 2.1438 | -42.58 | 2.7824 |
| 65 | 167.43 | -17.9231 | 171.48 | -13.8747 |
| 66 | 11.75 | 3.8771 | 13.35 | 5.4709 |
| 67 | 126.99 | -6.7274 | 128.38 | -5.3333 |
| 68 | 103.08 | -0.6684 | 104.31 | 0.5561 |
| 69 | 191.14 | -10.1129 | 193.23 | -8.0174 |
| 70 | 58.25 | -4.3487 | 60.90 | -1.6956 |
| 71 | 85.93 | -9.3894 | 87.61 | -7.7038 |
| 72 | 136.89 | -12.0475 | 137.95 | -10.9869 |
| 73 | -32.36 | 5.1427 | -31.31 | 6.1916 |
| 74 | 23.54 | 6.1448 | 24.52 | 7.1267 |
| 75 | 33.70 | 1.1398 | 35.87 | 3.3117 |
| 76 | 65.19 | -0.3108 | 65.54 | 0.0426 |
| 77 | 87.29 | -4.3455 | 89.55 | -2.0842 |
| 78 | 212.10 | -13.1402 | 214.52 | -10.7205 |
| 79 | 127.83 | -11.7107 | 129.91 | -9.6290 |
| 80 | 37.32 | 0.1020 | 38.48 | 1.2650 |
| 81 | 81.98 | -4.8425 | 83.25 | -3.5757 |
| 82 | -115.41 | 5.0293 | -114.12 | 6.3224 |
| 83 | -153.34 | 15.7118 | -151.80 | 17.2501 |
| 84 | -19.45 | -1.1072 | -18.86 | -0.5163 |
| 85 | -127.09 | -9.3778 | -126.05 | -8.3377 |
| 86 | 8.67 | 2.3071 | 9.14 | 2.7853 |
| 87 | -52.18 | 2.2810 | -50.93 | 3.5348 |
| 88 | -390.52 | 4.3648 | -388.34 | 6.5433 |
| 89 | -191.05 | 9.1328 | -189.53 | 10.6500 |
| 90 | -104.71 | 4.2920 | -103.75 | 5.2475 |
| 91 | 33.74 | -3.9236 | 35.61 | -2.0541 |
| 92 | -8.36 | -0.5194 | -6.40 | 1.4403 |
| 93 | 15.14 | -2.2636 | 16.65 | -0.7492 |
| 94 | 27.56 | -17.0566 | 29.50 | -15.1208 |
| 95 | -342.83 | -1.0109 | -339.61 | 2.2033 |
| 96 | -90.37 | -2.6254 | -89.00 | -1.2491 |
| 97 | -134.23 | -2.7675 | -132.05 | -0.5876 |
| 98 | 155.63 | -25.9726 | 158.07 | -23.5349 |
| 99 | 54.31 | -13.5608 | 55.80 | -12.0643 |
| 100 | -90.05 | 8.8065 | -89.57 | 9.2838 |
| 101 | 9.68 | -10.7757 | 11.43 | -9.0272 |
| 102 | -11.54 | -1.0067 | -8.60 | 1.9299 |
| 103 | -164.85 | 6.8444 | -163.28 | 8.4169 |
| 104 | -194.91 | 12.9920 | -194.05 | 13.8550 |
| 105 | -101.41 | 5.8807 | -99.94 | 7.3430 |
| 106 | -98.96 | 1.9584 | -97.16 | 3.7547 |
| 107 | -110.20 | 14.5964 | -108.78 | 16.0161 |
| 108 | -132.80 | -6.8379 | -130.65 | -4.6863 |
| 109 | -7.52 | 0.9542 | -6.67 | 1.8046 |
| 110 | -184.89 | 2.1221 | -183.47 | 3.5405 |
| 111 | -342.85 | 19.5019 | -341.39 | 20.9629 |
| 112 | -362.84 | -2.9953 | -360.79 | -0.9497 |
| 113 | 44.60 | -0.8696 | 47.48 | 2.0172 |
| 114 | -130.53 | 16.3732 | -128.08 | 18.8223 |
| 115 | -56.05 | 11.8905 | -54.57 | 13.3765 |
| 116 | 247.75 | -27.4057 | 250.27 | -24.8797 |
| 117 | -27.33 | -1.8699 | -26.04 | -0.5802 |
| 118 | 45.48 | -7.0873 | 46.53 | -6.0378 |
| 119 | 216.92 | -24.4524 | 218.59 | -22.7741 |
| 120 | 45.40 | 0.2274 | 47.20 | 2.0276 |
| 121 | -58.95 | 0.5010 | -58.31 | 1.1390 |
| 122 | 161.27 | -31.5934 | 163.24 | -29.6280 |
| 123 | -118.82 | 6.7454 | -116.94 | 8.6287 |
| 124 | -293.93 | 17.4566 | -292.45 | 18.9337 |
| 125 | 52.01 | -10.6124 | 55.06 | -7.5599 |
| 126 | 48.53 | -11.5179 | 50.31 | -9.7362 |
| 127 | -61.82 | 2.2816 | -61.47 | 2.6277 |
| 128 | -65.45 | -3.2671 | -61.47 | 0.7138 |
| 129 | -546.49 | 24.1253 | -544.42 | 26.1914 |
| 130 | -196.82 | -4.7115 | -195.35 | -3.2393 |
| 131 | -97.57 | -1.5674 | -95.99 | 0.0068 |
| 132 | -43.32 | -5.4091 | -41.95 | -4.0415 |
| 133 | 98.97 | -8.6795 | 101.07 | -6.5813 |
| 134 | -76.45 | 5.4911 | -75.96 | 5.9780 |
| 135 | 34.20 | -5.3107 | 36.76 | -2.7499 |
| 136 | 42.14 | -7.0311 | 43.92 | -5.2542 |
| 137 | -7.92 | -1.5663 | -7.48 | -1.1285 |
| 138 | 47.60 | 0.1273 | 49.06 | 1.5890 |
| 139 | -253.34 | 13.3583 | -251.36 | 15.3318 |
| 140 | 17.14 | -8.2458 | 18.87 | -6.5191 |
| 141 | -116.69 | -1.8971 | -115.03 | -0.2367 |
| 142 | -100.60 | -14.3353 | -97.88 | -11.6090 |
| 143 | -188.06 | 4.3570 | -186.53 | 5.8823 |
| 144 | 165.17 | -13.8871 | 167.93 | -11.1263 |
| 145 | -171.49 | 2.4026 | -170.13 | 3.7601 |
| 146 | -54.39 | 0.6176 | -53.39 | 1.6180 |
| 147 | -65.17 | 2.8887 | -63.79 | 4.2686 |
| 148 | -263.17 | -3.3965 | -261.89 | -2.1185 |
| 149 | -117.64 | -0.6431 | -115.79 | 1.2077 |
| 150 | -111.69 | 7.6715 | -110.32 | 9.0450 |
| 151 | -216.45 | 8.7576 | -215.21 | 10.0018 |
| 152 | 48.74 | -10.4440 | 50.61 | -8.5776 |
| 153 | 266.80 | -34.8483 | 270.42 | -31.2368 |
| 154 | -303.11 | 9.5516 | -301.97 | 10.6896 |
| 155 | -67.01 | 5.2188 | -66.06 | 6.1761 |
| 156 | -71.44 | 6.3462 | -69.96 | 7.8324 |
| 157 | -232.43 | 8.2546 | -231.81 | 8.8691 |
| 158 | -165.22 | -1.0936 | -163.80 | 0.3248 |
| 159 | 159.87 | -20.5257 | 164.08 | -16.3121 |
| 160 | 116.03 | -11.7918 | 119.16 | -8.6630 |
| 161 | -71.18 | 8.1738 | -68.44 | 10.9186 |
| 162 | -61.90 | 2.3452 | -61.60 | 2.6435 |
| 163 | -60.77 | -18.2823 | -58.49 | -16.0028 |
| 164 | 46.53 | -5.7618 | 48.82 | -3.4684 |
| 165 | -135.17 | 1.4622 | -133.26 | 3.3684 |
| MD | -2.98 | -1.16 | ||
| MAD | 7.95 | 7.45 | ||
| RMSD | 10.72 | 9.97 | ||