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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| PBE | PBE-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 116.37 | -12.6107 | 117.62 | -11.3657 |
| 2 | 22.09 | 11.8869 | 25.14 | 14.9419 |
| 3 | -32.39 | 32.1320 | -23.60 | 40.9231 |
| 4 | 65.35 | 1.1380 | 69.51 | 5.2900 |
| 5 | 107.44 | 4.0958 | 109.48 | 6.1349 |
| 6 | 111.61 | 16.7500 | 114.30 | 19.4410 |
| 7 | -76.52 | 7.2768 | -76.45 | 7.3458 |
| 8 | -84.25 | 3.6087 | -79.84 | 8.0227 |
| 9 | 125.11 | 23.2548 | 127.53 | 25.6709 |
| 10 | 63.67 | -9.7596 | 67.26 | -6.1736 |
| 11 | -46.75 | 23.1813 | -44.28 | 25.6444 |
| 12 | 13.89 | 7.5945 | 15.06 | 8.7715 |
| 13 | -1.23 | 6.4935 | 0.40 | 8.1295 |
| 14 | 210.97 | -1.8693 | 221.76 | 8.9248 |
| 15 | 156.03 | -11.7541 | 158.65 | -9.1390 |
| 16 | 74.30 | 3.6514 | 80.51 | 9.8574 |
| 17 | 89.71 | -4.0885 | 91.79 | -2.0045 |
| 18 | 1.32 | 3.4646 | 2.23 | 4.3726 |
| 19 | 91.98 | 12.1738 | 96.32 | 16.5138 |
| 20 | 308.64 | -6.4935 | 319.52 | 4.3876 |
| 21 | 132.32 | -13.0634 | 134.35 | -11.0304 |
| 22 | 84.59 | 2.5704 | 87.89 | 5.8675 |
| 23 | 34.53 | 1.1237 | 42.46 | 9.0548 |
| 24 | 172.90 | 6.2749 | 176.05 | 9.4330 |
| 25 | -29.20 | 5.5989 | -26.80 | 8.0019 |
| 26 | -45.65 | 8.2777 | -44.68 | 9.2417 |
| 27 | -62.80 | 1.4570 | -62.87 | 1.3900 |
| 28 | 234.39 | 6.0982 | 237.06 | 8.7672 |
| 29 | 121.94 | -19.5857 | 125.79 | -15.7307 |
| 30 | 17.95 | 23.1907 | 19.49 | 24.7258 |
| 31 | 191.00 | -8.3560 | 192.45 | -6.9010 |
| 32 | 330.03 | -16.7377 | 343.69 | -3.0786 |
| 33 | 234.00 | -12.8330 | 235.48 | -11.3580 |
| 34 | -4.08 | 5.6336 | 4.25 | 13.9676 |
| 35 | -5.23 | -0.3172 | -1.03 | 3.8828 |
| 36 | -38.41 | -3.9819 | -28.03 | 6.4050 |
| 37 | -192.31 | 7.0514 | -190.17 | 9.1924 |
| 38 | 60.23 | 18.5788 | 61.77 | 20.1109 |
| 39 | 33.90 | 8.3807 | 36.93 | 11.4028 |
| 40 | 160.40 | 15.4264 | 169.11 | 24.1324 |
| 41 | 273.89 | 0.7567 | 278.72 | 5.5858 |
| 42 | 308.98 | -7.1044 | 317.77 | 1.6906 |
| 43 | 22.68 | -9.1656 | 26.88 | -4.9676 |
| 44 | 4.35 | 0.6011 | 5.14 | 1.3871 |
| 45 | 65.70 | 0.1569 | 70.21 | 4.6609 |
| 46 | 46.07 | 9.4458 | 50.45 | 13.8277 |
| 47 | 59.00 | 9.4836 | 71.69 | 22.1746 |
| 48 | 84.73 | -11.6009 | 86.69 | -9.6339 |
| 49 | 91.58 | -1.9201 | 95.81 | 2.3079 |
| 50 | 57.67 | -4.9537 | 60.16 | -2.4576 |
| 51 | 93.36 | 5.0617 | 102.91 | 14.6128 |
| 52 | -10.28 | 2.4108 | -9.50 | 3.1949 |
| 53 | 45.64 | -2.3415 | 45.86 | -2.1245 |
| 54 | 31.55 | 14.6044 | 34.95 | 18.0064 |
| 55 | 398.40 | -35.2634 | 404.58 | -29.0844 |
| 56 | 237.64 | -10.8164 | 248.68 | 0.2206 |
| 57 | 65.65 | 0.3487 | 70.01 | 4.7147 |
| 58 | 23.18 | 9.9600 | 27.04 | 13.8150 |
| 59 | 45.53 | -4.2901 | 47.39 | -2.4241 |
| 60 | 282.25 | 0.1325 | 285.38 | 3.2596 |
| 61 | 93.08 | -3.8555 | 96.08 | -0.8555 |
| 62 | 2.63 | 0.4240 | 3.73 | 1.5160 |
| 63 | 313.77 | -17.3278 | 319.04 | -12.0588 |
| 64 | -36.97 | 8.3837 | -35.67 | 9.6877 |
| 65 | 167.06 | -18.2956 | 171.76 | -13.6026 |
| 66 | 22.62 | 14.7456 | 26.99 | 19.1136 |
| 67 | 139.60 | 5.8803 | 141.47 | 7.7583 |
| 68 | 113.21 | 9.4599 | 114.18 | 10.4339 |
| 69 | 203.20 | 1.9511 | 206.41 | 5.1601 |
| 70 | 61.58 | -1.0094 | 64.42 | 1.8236 |
| 71 | 84.12 | -11.1914 | 85.43 | -9.8824 |
| 72 | 131.50 | -17.4411 | 139.27 | -9.6681 |
| 73 | -27.35 | 10.1570 | -26.69 | 10.8161 |
| 74 | 33.22 | 15.8310 | 36.66 | 19.2661 |
| 75 | 42.07 | 9.5127 | 43.44 | 10.8867 |
| 76 | 69.30 | 3.8011 | 73.91 | 8.4092 |
| 77 | 107.47 | 15.8314 | 110.20 | 18.5624 |
| 78 | 214.87 | -10.3720 | 217.57 | -7.6630 |
| 79 | 131.50 | -8.0378 | 133.94 | -5.5948 |
| 80 | 42.63 | 5.4123 | 45.67 | 8.4533 |
| 81 | 89.18 | 2.3581 | 99.51 | 12.6831 |
| 82 | -112.25 | 8.1876 | -110.83 | 9.6117 |
| 83 | -162.46 | 6.5858 | -158.16 | 10.8918 |
| 84 | -18.61 | -0.2679 | -18.02 | 0.3241 |
| 85 | -141.33 | -23.6152 | -141.76 | -24.0452 |
| 86 | 13.88 | 7.5214 | 15.09 | 8.7284 |
| 87 | -45.96 | 8.5051 | -43.97 | 10.4881 |
| 88 | -378.19 | 16.6912 | -376.77 | 18.1192 |
| 89 | -181.81 | 18.3701 | -180.20 | 19.9801 |
| 90 | -104.30 | 4.7013 | -103.81 | 5.1902 |
| 91 | 35.60 | -2.0605 | 36.43 | -1.2295 |
| 92 | -7.94 | -0.0934 | -6.32 | 1.5196 |
| 93 | 24.48 | 7.0730 | 27.05 | 9.6510 |
| 94 | 32.52 | -12.1029 | 34.10 | -10.5189 |
| 95 | -341.80 | 0.0170 | -338.74 | 3.0781 |
| 96 | -82.56 | 5.1860 | -80.22 | 7.5271 |
| 97 | -132.21 | -0.7464 | -130.54 | 0.9226 |
| 98 | 163.34 | -18.2635 | 165.85 | -15.7524 |
| 99 | 57.69 | -10.1778 | 59.00 | -8.8627 |
| 100 | -90.27 | 8.5775 | -90.43 | 8.4185 |
| 101 | 13.41 | -7.0411 | 15.28 | -5.1711 |
| 102 | -8.94 | 1.5854 | -4.38 | 6.1474 |
| 103 | -159.35 | 12.3516 | -158.01 | 13.6836 |
| 104 | -199.02 | 8.8778 | -193.46 | 14.4406 |
| 105 | -96.36 | 10.9249 | -95.33 | 11.9529 |
| 106 | -93.07 | 7.8503 | -91.56 | 9.3603 |
| 107 | -96.14 | 28.6536 | -93.81 | 30.9906 |
| 108 | -110.62 | 15.3437 | -107.12 | 18.8407 |
| 109 | 0.82 | 9.2997 | 1.95 | 10.4277 |
| 110 | -190.42 | -3.4079 | -189.02 | -2.0028 |
| 111 | -342.75 | 19.6015 | -342.49 | 19.8605 |
| 112 | -358.96 | 0.8841 | -357.51 | 2.3321 |
| 113 | 39.71 | -5.7531 | 47.60 | 2.1300 |
| 114 | -124.78 | 22.1182 | -122.33 | 24.5652 |
| 115 | -48.66 | 19.2789 | -47.66 | 20.2858 |
| 116 | 254.35 | -20.8036 | 258.31 | -16.8416 |
| 117 | -29.37 | -3.9102 | -29.38 | -3.9272 |
| 118 | 44.58 | -7.9876 | 45.67 | -6.8946 |
| 119 | 224.56 | -16.8039 | 226.97 | -14.3939 |
| 120 | 50.69 | 5.5122 | 61.90 | 16.7251 |
| 121 | -61.07 | -1.6227 | -60.40 | -0.9517 |
| 122 | 170.89 | -21.9749 | 172.12 | -20.7499 |
| 123 | -109.38 | 16.1943 | -107.24 | 18.3333 |
| 124 | -295.20 | 16.1876 | -295.21 | 16.1755 |
| 125 | 52.76 | -9.8631 | 61.39 | -1.2351 |
| 126 | 55.08 | -4.9727 | 56.67 | -3.3816 |
| 127 | -62.74 | 1.3557 | -62.85 | 1.2477 |
| 128 | -64.39 | -2.2103 | -60.30 | 1.8847 |
| 129 | -564.12 | 6.4957 | -565.68 | 4.9407 |
| 130 | -186.14 | 5.9714 | -184.30 | 7.8054 |
| 131 | -96.36 | -0.3609 | -94.53 | 1.4722 |
| 132 | -42.22 | -4.3109 | -42.02 | -4.1099 |
| 133 | 111.12 | 3.4719 | 116.22 | 8.5759 |
| 134 | -71.91 | 10.0254 | -71.55 | 10.3904 |
| 135 | 55.54 | 16.0344 | 59.11 | 19.6034 |
| 136 | 46.48 | -2.6957 | 47.13 | -2.0426 |
| 137 | -6.96 | -0.6147 | -6.41 | -0.0567 |
| 138 | 53.15 | 5.6795 | 58.83 | 11.3555 |
| 139 | -255.87 | 10.8225 | -254.34 | 12.3606 |
| 140 | 18.84 | -6.5456 | 19.90 | -5.4845 |
| 141 | -104.99 | 9.8071 | -102.16 | 12.6331 |
| 142 | -101.84 | -15.5752 | -100.47 | -14.2042 |
| 143 | -184.17 | 8.2453 | -182.58 | 9.8374 |
| 144 | 173.96 | -5.1010 | 177.64 | -1.4220 |
| 145 | -150.42 | 23.4665 | -149.76 | 24.1315 |
| 146 | -55.54 | -0.5295 | -51.00 | 4.0025 |
| 147 | -66.73 | 1.3281 | -65.77 | 2.2891 |
| 148 | -252.79 | 6.9850 | -252.89 | 6.8790 |
| 149 | -103.43 | 13.5646 | -101.03 | 15.9626 |
| 150 | -105.83 | 13.5350 | -103.71 | 15.6550 |
| 151 | -214.38 | 10.8231 | -213.92 | 11.2852 |
| 152 | 53.72 | -5.4707 | 55.57 | -3.6136 |
| 153 | 271.56 | -30.0962 | 274.66 | -26.9891 |
| 154 | -301.15 | 11.5021 | -301.61 | 11.0492 |
| 155 | -66.43 | 5.8079 | -59.86 | 12.3769 |
| 156 | -67.05 | 10.7415 | -66.13 | 11.6635 |
| 157 | -233.94 | 6.7366 | -234.04 | 6.6386 |
| 158 | -164.98 | -0.8614 | -164.42 | -0.2944 |
| 159 | 165.38 | -15.0087 | 169.70 | -10.6926 |
| 160 | 123.02 | -4.8050 | 126.66 | -1.1600 |
| 161 | -61.12 | 18.2373 | -58.26 | 21.0974 |
| 162 | -62.85 | 1.4026 | -62.97 | 1.2786 |
| 163 | -51.43 | -8.9483 | -49.81 | -7.3253 |
| 164 | 50.67 | -1.6197 | 52.68 | 0.3894 |
| 165 | -139.04 | -2.4066 | -136.35 | 0.2824 |
| MD | 2.04 | 5.04 | ||
| MAD | 9.01 | 9.89 | ||
| RMSD | 11.46 | 12.33 | ||
| max | 32.13 | 40.92 | ||
| min | -35.26 | -29.08 | ||