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.
| PBE | PBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 116.37 | -12.6107 | 117.57 | -11.4077 |
| 2 | 22.09 | 11.8869 | 23.68 | 13.4773 |
| 3 | -32.39 | 32.1321 | -30.75 | 33.7664 |
| 4 | 65.35 | 1.1380 | 68.15 | 3.9347 |
| 5 | 107.44 | 4.0959 | 109.29 | 5.9514 |
| 6 | 111.61 | 16.7500 | 113.23 | 18.3641 |
| 7 | -76.52 | 7.2768 | -75.64 | 8.1498 |
| 8 | -84.25 | 3.6087 | -83.81 | 4.0503 |
| 9 | 125.11 | 23.2549 | 127.33 | 25.4710 |
| 10 | 63.67 | -9.7596 | 64.71 | -8.7236 |
| 11 | -46.75 | 23.1814 | -45.30 | 24.6285 |
| 12 | 13.89 | 7.5945 | 14.30 | 8.0067 |
| 13 | -1.23 | 6.4935 | 0.65 | 8.3819 |
| 14 | 210.97 | -1.8692 | 212.20 | -0.6398 |
| 15 | 156.03 | -11.7540 | 158.37 | -9.4175 |
| 16 | 74.30 | 3.6514 | 74.64 | 3.9888 |
| 17 | 89.71 | -4.0885 | 92.15 | -1.6391 |
| 18 | 1.32 | 3.4646 | 2.01 | 4.1528 |
| 19 | 91.98 | 12.1738 | 93.80 | 13.9886 |
| 20 | 308.64 | -6.4934 | 309.91 | -5.2147 |
| 21 | 132.32 | -13.0634 | 134.53 | -10.8497 |
| 22 | 84.59 | 2.5705 | 86.59 | 4.5627 |
| 23 | 34.53 | 1.1238 | 35.02 | 1.6115 |
| 24 | 172.90 | 6.2750 | 175.19 | 8.5672 |
| 25 | -29.20 | 5.5989 | -27.38 | 7.4209 |
| 26 | -45.65 | 8.2777 | -44.62 | 9.3042 |
| 27 | -62.80 | 1.4570 | -62.47 | 1.7894 |
| 28 | 234.39 | 6.0982 | 236.33 | 8.0362 |
| 29 | 121.94 | -19.5857 | 125.01 | -16.5163 |
| 30 | 17.95 | 23.1908 | 19.25 | 24.4894 |
| 31 | 191.00 | -8.3560 | 192.73 | -6.6287 |
| 32 | 330.03 | -16.7376 | 331.90 | -14.8665 |
| 33 | 234.01 | -12.8330 | 236.21 | -10.6327 |
| 34 | -4.08 | 5.6336 | -2.70 | 7.0135 |
| 35 | -5.23 | -0.3172 | -4.39 | 0.5297 |
| 36 | -38.41 | -3.9820 | -37.13 | -2.7034 |
| 37 | -192.31 | 7.0514 | -189.17 | 10.1898 |
| 38 | 60.23 | 18.5789 | 62.30 | 20.6462 |
| 39 | 33.90 | 8.3808 | 36.60 | 11.0810 |
| 40 | 160.40 | 15.4264 | 164.37 | 19.3921 |
| 41 | 273.89 | 0.7568 | 275.89 | 2.7531 |
| 42 | 308.98 | -7.1044 | 310.30 | -5.7835 |
| 43 | 22.68 | -9.1656 | 25.77 | -6.0808 |
| 44 | 4.35 | 0.6011 | 5.01 | 1.2559 |
| 45 | 65.70 | 0.1569 | 66.14 | 0.5901 |
| 46 | 46.07 | 9.4457 | 46.73 | 10.1073 |
| 47 | 59.00 | 9.4836 | 60.10 | 10.5797 |
| 48 | 84.73 | -11.6009 | 87.01 | -9.3141 |
| 49 | 91.58 | -1.9201 | 94.56 | 1.0554 |
| 50 | 57.67 | -4.9536 | 59.98 | -2.6381 |
| 51 | 93.36 | 5.0618 | 94.80 | 6.5076 |
| 52 | -10.28 | 2.4109 | -8.75 | 3.9456 |
| 53 | 45.64 | -2.3415 | 46.82 | -1.1654 |
| 54 | 31.55 | 14.6044 | 34.85 | 17.8987 |
| 55 | 398.40 | -35.2634 | 402.60 | -31.0660 |
| 56 | 237.64 | -10.8164 | 239.27 | -9.1891 |
| 57 | 65.65 | 0.3487 | 65.90 | 0.5984 |
| 58 | 23.18 | 9.9600 | 23.80 | 10.5784 |
| 59 | 45.53 | -4.2901 | 47.74 | -2.0705 |
| 60 | 282.25 | 0.1326 | 284.26 | 2.1416 |
| 61 | 93.08 | -3.8555 | 95.86 | -1.0809 |
| 62 | 2.63 | 0.4240 | 3.62 | 1.4111 |
| 63 | 313.77 | -17.3278 | 317.83 | -13.2670 |
| 64 | -36.97 | 8.3837 | -36.39 | 8.9630 |
| 65 | 167.06 | -18.2956 | 170.55 | -14.8037 |
| 66 | 22.62 | 14.7456 | 24.00 | 16.1208 |
| 67 | 139.60 | 5.8803 | 140.83 | 7.1171 |
| 68 | 113.21 | 9.4599 | 114.33 | 10.5770 |
| 69 | 203.20 | 1.9511 | 205.08 | 3.8337 |
| 70 | 61.58 | -1.0094 | 63.85 | 1.2576 |
| 71 | 84.12 | -11.1914 | 85.58 | -9.7314 |
| 72 | 131.50 | -17.4411 | 132.46 | -16.4808 |
| 73 | -27.35 | 10.1571 | -26.44 | 11.0663 |
| 74 | 33.22 | 15.8311 | 34.07 | 16.6813 |
| 75 | 42.07 | 9.5127 | 44.00 | 11.4403 |
| 76 | 69.30 | 3.8012 | 69.61 | 4.1160 |
| 77 | 107.47 | 15.8314 | 109.47 | 17.8311 |
| 78 | 214.86 | -10.3720 | 216.99 | -8.2471 |
| 79 | 131.50 | -8.0378 | 133.42 | -6.1132 |
| 80 | 42.63 | 5.4123 | 43.63 | 6.4059 |
| 81 | 89.18 | 2.3581 | 90.34 | 3.5155 |
| 82 | -112.25 | 8.1877 | -111.12 | 9.3181 |
| 83 | -162.46 | 6.5858 | -161.12 | 7.9330 |
| 84 | -18.61 | -0.2679 | -18.10 | 0.2469 |
| 85 | -141.33 | -23.6152 | -140.34 | -22.6228 |
| 86 | 13.88 | 7.5214 | 14.31 | 7.9557 |
| 87 | -45.96 | 8.5051 | -44.89 | 9.5673 |
| 88 | -378.19 | 16.6912 | -376.33 | 18.5520 |
| 89 | -181.81 | 18.3701 | -180.50 | 19.6813 |
| 90 | -104.30 | 4.7012 | -103.38 | 5.6178 |
| 91 | 35.60 | -2.0605 | 37.24 | -0.4220 |
| 92 | -7.94 | -0.0934 | -6.29 | 1.5565 |
| 93 | 24.48 | 7.0730 | 25.80 | 8.4001 |
| 94 | 32.52 | -12.1029 | 34.23 | -10.3896 |
| 95 | -341.80 | 0.0171 | -339.09 | 2.7223 |
| 96 | -82.56 | 5.1861 | -81.38 | 6.3727 |
| 97 | -132.21 | -0.7464 | -130.31 | 1.1460 |
| 98 | 163.34 | -18.2634 | 165.55 | -16.0598 |
| 99 | 57.69 | -10.1777 | 59.00 | -8.8628 |
| 100 | -90.27 | 8.5775 | -89.84 | 9.0125 |
| 101 | 13.41 | -7.0411 | 15.02 | -5.4341 |
| 102 | -8.94 | 1.5854 | -6.45 | 4.0797 |
| 103 | -159.35 | 12.3516 | -157.97 | 13.7274 |
| 104 | -199.02 | 8.8776 | -198.25 | 9.6500 |
| 105 | -96.36 | 10.9249 | -95.08 | 12.2070 |
| 106 | -93.07 | 7.8503 | -91.49 | 9.4293 |
| 107 | -96.14 | 28.6536 | -94.91 | 29.8865 |
| 108 | -110.62 | 15.3437 | -108.79 | 17.1715 |
| 109 | 0.82 | 9.2997 | 1.59 | 10.0677 |
| 110 | -190.42 | -3.4078 | -189.21 | -2.2007 |
| 111 | -342.75 | 19.6015 | -341.45 | 20.9054 |
| 112 | -358.96 | 0.8841 | -357.22 | 2.6235 |
| 113 | 39.71 | -5.7530 | 42.20 | -3.2616 |
| 114 | -124.78 | 22.1182 | -122.64 | 24.2587 |
| 115 | -48.66 | 19.2788 | -47.33 | 20.6152 |
| 116 | 254.35 | -20.8036 | 256.59 | -18.5680 |
| 117 | -29.37 | -3.9102 | -28.21 | -2.7569 |
| 118 | 44.58 | -7.9876 | 45.52 | -7.0484 |
| 119 | 224.56 | -16.8039 | 226.06 | -15.3054 |
| 120 | 50.69 | 5.5121 | 52.33 | 7.1558 |
| 121 | -61.07 | -1.6227 | -60.51 | -1.0585 |
| 122 | 170.89 | -21.9749 | 172.62 | -20.2467 |
| 123 | -109.38 | 16.1943 | -107.73 | 17.8369 |
| 124 | -295.20 | 16.1875 | -293.83 | 17.5549 |
| 125 | 52.76 | -9.8631 | 55.37 | -7.2531 |
| 126 | 55.08 | -4.9726 | 56.62 | -3.4251 |
| 127 | -62.74 | 1.3557 | -62.41 | 1.6889 |
| 128 | -64.39 | -2.2103 | -61.01 | 1.1680 |
| 129 | -564.12 | 6.4957 | -562.27 | 8.3439 |
| 130 | -186.14 | 5.9714 | -184.88 | 7.2265 |
| 131 | -96.36 | -0.3608 | -94.98 | 1.0196 |
| 132 | -42.22 | -4.3109 | -41.01 | -3.1013 |
| 133 | 111.12 | 3.4719 | 112.95 | 5.3000 |
| 134 | -71.91 | 10.0254 | -71.46 | 10.4772 |
| 135 | 55.54 | 16.0344 | 57.79 | 18.2820 |
| 136 | 46.48 | -2.6956 | 48.06 | -1.1175 |
| 137 | -6.96 | -0.6147 | -6.56 | -0.2126 |
| 138 | 53.15 | 5.6795 | 54.43 | 6.9567 |
| 139 | -255.87 | 10.8226 | -254.16 | 12.5380 |
| 140 | 18.84 | -6.5455 | 20.40 | -4.9892 |
| 141 | -104.99 | 9.8071 | -103.55 | 11.2475 |
| 142 | -101.84 | -15.5752 | -99.44 | -13.1683 |
| 143 | -184.17 | 8.2454 | -182.84 | 9.5781 |
| 144 | 173.96 | -5.1010 | 176.41 | -2.6527 |
| 145 | -150.42 | 23.4665 | -149.26 | 24.6341 |
| 146 | -55.54 | -0.5295 | -54.70 | 0.3068 |
| 147 | -66.73 | 1.3281 | -65.47 | 2.5824 |
| 148 | -252.79 | 6.9850 | -251.67 | 8.1010 |
| 149 | -103.43 | 13.5646 | -101.83 | 15.1658 |
| 150 | -105.83 | 13.5350 | -104.67 | 14.7009 |
| 151 | -214.38 | 10.8232 | -213.25 | 11.9554 |
| 152 | 53.72 | -5.4706 | 55.38 | -3.8079 |
| 153 | 271.56 | -30.0961 | 274.70 | -26.9562 |
| 154 | -301.15 | 11.5022 | -300.12 | 12.5326 |
| 155 | -66.43 | 5.8079 | -65.63 | 6.6026 |
| 156 | -67.05 | 10.7415 | -65.69 | 12.0952 |
| 157 | -233.94 | 6.7366 | -233.41 | 7.2743 |
| 158 | -164.98 | -0.8614 | -163.72 | 0.4013 |
| 159 | 165.38 | -15.0086 | 169.03 | -11.3659 |
| 160 | 123.02 | -4.8050 | 125.75 | -2.0650 |
| 161 | -61.12 | 18.2374 | -58.71 | 20.6444 |
| 162 | -62.85 | 1.4026 | -62.55 | 1.6931 |
| 163 | -51.43 | -8.9483 | -49.48 | -6.9945 |
| 164 | 50.67 | -1.6196 | 52.71 | 0.4269 |
| 165 | -139.04 | -2.4066 | -137.37 | -0.7418 |
| MD | 2.04 | 3.63 | ||
| MAD | 9.01 | 9.19 | ||
| RMSD | 11.46 | 11.64 | ||