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.
| oPBE | oPBE-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 111.08 | -17.9036 | 112.70 | -16.2766 |
| 2 | 8.60 | -1.6042 | 11.74 | 1.5428 |
| 3 | -43.11 | 21.4122 | -34.64 | 29.8812 |
| 4 | 52.19 | -12.0305 | 56.90 | -7.3155 |
| 5 | 94.03 | -9.3088 | 96.20 | -7.1438 |
| 6 | 99.09 | 4.2242 | 101.83 | 6.9712 |
| 7 | -75.30 | 8.4918 | -75.18 | 8.6108 |
| 8 | -83.00 | 4.8645 | -78.85 | 9.0155 |
| 9 | 110.29 | 8.4395 | 112.72 | 10.8655 |
| 10 | 58.66 | -14.7683 | 62.81 | -10.6183 |
| 11 | -57.44 | 12.4876 | -54.48 | 15.4506 |
| 12 | 8.83 | 2.5388 | 9.96 | 3.6638 |
| 13 | -5.33 | 2.4015 | -3.36 | 4.3655 |
| 14 | 198.23 | -14.6132 | 210.52 | -2.3192 |
| 15 | 145.29 | -22.4903 | 148.01 | -19.7793 |
| 16 | 69.12 | -1.5370 | 75.13 | 4.4730 |
| 17 | 81.79 | -12.0004 | 84.07 | -9.7274 |
| 18 | -0.80 | 1.3379 | -0.11 | 2.0339 |
| 19 | 78.60 | -1.2058 | 82.08 | 2.2662 |
| 20 | 298.19 | -16.9382 | 309.80 | -5.3292 |
| 21 | 127.55 | -17.8312 | 129.99 | -15.3912 |
| 22 | 71.87 | -10.1587 | 75.45 | -6.5737 |
| 23 | 31.76 | -1.6506 | 40.29 | 6.8834 |
| 24 | 155.84 | -10.7844 | 159.02 | -7.6054 |
| 25 | -38.11 | -3.3164 | -35.45 | -0.6564 |
| 26 | -52.15 | 1.7728 | -51.04 | 2.8808 |
| 27 | -61.30 | 2.9615 | -61.32 | 2.9395 |
| 28 | 219.49 | -8.8013 | 222.35 | -5.9443 |
| 29 | 116.22 | -25.2971 | 120.75 | -20.7701 |
| 30 | 4.78 | 10.0208 | 6.35 | 11.5918 |
| 31 | 187.37 | -11.9807 | 189.23 | -10.1217 |
| 32 | 317.27 | -29.4977 | 332.48 | -14.2867 |
| 33 | 229.56 | -17.2797 | 231.52 | -15.3147 |
| 34 | -5.92 | 3.7989 | 3.81 | 13.5209 |
| 35 | -6.01 | -1.0882 | -1.66 | 3.2598 |
| 36 | -37.42 | -2.9918 | -25.80 | 8.6332 |
| 37 | -188.21 | 11.1491 | -185.22 | 14.1421 |
| 38 | 45.76 | 4.1019 | 48.00 | 6.3419 |
| 39 | 27.17 | 1.6440 | 30.33 | 4.8040 |
| 40 | 140.40 | -4.5757 | 150.04 | 5.0623 |
| 41 | 258.51 | -14.6259 | 263.24 | -9.8949 |
| 42 | 298.97 | -17.1118 | 307.54 | -8.5388 |
| 43 | 15.58 | -16.2684 | 20.10 | -11.7474 |
| 44 | 2.18 | -1.5695 | 3.15 | -0.6005 |
| 45 | 61.12 | -4.4297 | 65.52 | -0.0247 |
| 46 | 39.34 | 2.7187 | 44.03 | 7.4097 |
| 47 | 49.02 | -0.5009 | 63.10 | 13.5881 |
| 48 | 81.64 | -14.6883 | 83.87 | -12.4553 |
| 49 | 79.60 | -13.9067 | 84.54 | -8.9677 |
| 50 | 52.14 | -10.4860 | 55.26 | -7.3600 |
| 51 | 84.29 | -4.0033 | 95.87 | 7.5757 |
| 52 | -14.55 | -1.8605 | -13.59 | -0.8915 |
| 53 | 42.52 | -5.4613 | 42.89 | -5.0883 |
| 54 | 14.48 | -2.4706 | 17.93 | 0.9834 |
| 55 | 389.28 | -44.3845 | 395.65 | -38.0165 |
| 56 | 231.83 | -16.6290 | 245.54 | -2.9120 |
| 57 | 61.28 | -4.0163 | 65.50 | 0.2027 |
| 58 | 14.18 | 0.9598 | 18.30 | 5.0828 |
| 59 | 42.73 | -7.0888 | 45.20 | -4.6188 |
| 60 | 265.02 | -17.1033 | 267.87 | -14.2523 |
| 61 | 84.04 | -12.8974 | 87.55 | -9.3924 |
| 62 | 1.19 | -1.0229 | 2.63 | 0.4231 |
| 63 | 305.01 | -26.0853 | 310.59 | -20.5133 |
| 64 | -42.18 | 3.1821 | -41.43 | 3.9321 |
| 65 | 159.79 | -25.5685 | 164.87 | -20.4915 |
| 66 | 8.99 | 1.1107 | 13.48 | 5.6047 |
| 67 | 127.25 | -6.4708 | 129.29 | -4.4288 |
| 68 | 102.78 | -0.9676 | 103.88 | 0.1264 |
| 69 | 189.60 | -11.6475 | 193.12 | -8.1325 |
| 70 | 56.03 | -6.5665 | 58.86 | -3.7315 |
| 71 | 81.69 | -13.6238 | 83.05 | -12.2628 |
| 72 | 129.80 | -19.1381 | 137.74 | -11.1971 |
| 73 | -31.90 | 5.6070 | -30.94 | 6.5670 |
| 74 | 26.64 | 9.2469 | 29.64 | 12.2439 |
| 75 | 33.76 | 1.2000 | 35.58 | 3.0240 |
| 76 | 64.50 | -1.0015 | 68.93 | 3.4355 |
| 77 | 91.13 | -0.5051 | 94.16 | 2.5239 |
| 78 | 204.37 | -20.8702 | 207.03 | -18.2052 |
| 79 | 126.88 | -12.6554 | 129.72 | -9.8144 |
| 80 | 37.83 | 0.6084 | 41.13 | 3.9114 |
| 81 | 80.61 | -6.2162 | 92.74 | 5.9128 |
| 82 | -114.67 | 5.7669 | -112.87 | 7.5669 |
| 83 | -155.74 | 13.3112 | -150.91 | 18.1352 |
| 84 | -19.11 | -0.7648 | -18.30 | 0.0432 |
| 85 | -127.60 | -9.8823 | -127.35 | -9.6323 |
| 86 | 8.80 | 2.4406 | 9.97 | 3.6066 |
| 87 | -49.70 | 4.7663 | -47.50 | 6.9663 |
| 88 | -380.36 | 14.5285 | -378.54 | 16.3455 |
| 89 | -184.78 | 15.4035 | -183.27 | 16.9115 |
| 90 | -108.31 | 0.6879 | -107.66 | 1.3389 |
| 91 | 29.16 | -8.5016 | 30.23 | -7.4306 |
| 92 | -8.76 | -0.9190 | -6.57 | 1.2760 |
| 93 | 14.33 | -3.0702 | 16.79 | -0.6142 |
| 94 | 25.58 | -19.0451 | 27.51 | -17.1081 |
| 95 | -335.25 | 6.5705 | -330.77 | 11.0455 |
| 96 | -86.90 | 0.8455 | -84.59 | 3.1545 |
| 97 | -133.26 | -1.7980 | -131.11 | 0.3540 |
| 98 | 152.64 | -28.9644 | 155.49 | -26.1164 |
| 99 | 52.60 | -15.2629 | 54.24 | -13.6299 |
| 100 | -89.40 | 9.4530 | -89.34 | 9.5150 |
| 101 | 3.60 | -16.8548 | 5.91 | -14.5388 |
| 102 | -15.07 | -4.5404 | -10.12 | 0.4096 |
| 103 | -164.10 | 7.5923 | -162.37 | 9.3263 |
| 104 | -193.31 | 14.5916 | -186.27 | 21.6346 |
| 105 | -100.47 | 6.8155 | -98.70 | 8.5915 |
| 106 | -96.30 | 4.6174 | -94.35 | 6.5674 |
| 107 | -109.06 | 15.7328 | -106.62 | 18.1758 |
| 108 | -127.16 | -1.2045 | -123.55 | 2.4095 |
| 109 | -7.15 | 1.3250 | -5.85 | 2.6240 |
| 110 | -183.86 | 3.1553 | -181.75 | 5.2613 |
| 111 | -338.67 | 23.6825 | -337.75 | 24.6035 |
| 112 | -356.44 | 3.4037 | -354.52 | 5.3237 |
| 113 | 42.13 | -3.3402 | 51.88 | 6.4148 |
| 114 | -128.91 | 17.9907 | -126.06 | 20.8437 |
| 115 | -56.26 | 11.6818 | -54.84 | 13.1028 |
| 116 | 238.06 | -37.0974 | 242.19 | -32.9594 |
| 117 | -26.19 | -0.7366 | -25.53 | -0.0736 |
| 118 | 41.11 | -11.4543 | 42.36 | -10.2103 |
| 119 | 214.86 | -26.5057 | 217.54 | -23.8277 |
| 120 | 41.58 | -3.5992 | 54.40 | 9.2268 |
| 121 | -58.77 | 0.6761 | -57.80 | 1.6491 |
| 122 | 162.04 | -30.8276 | 163.51 | -29.3566 |
| 123 | -120.89 | 4.6795 | -118.29 | 7.2785 |
| 124 | -288.96 | 22.4215 | -288.34 | 23.0495 |
| 125 | 49.27 | -13.3525 | 59.37 | -3.2575 |
| 126 | 48.13 | -11.9243 | 49.89 | -10.1573 |
| 127 | -61.18 | 2.9208 | -61.25 | 2.8458 |
| 128 | -65.65 | -3.4655 | -60.58 | 1.6015 |
| 129 | -541.82 | 28.8007 | -541.71 | 28.9037 |
| 130 | -188.97 | 3.1403 | -187.28 | 4.8273 |
| 131 | -97.09 | -1.0927 | -94.87 | 1.1283 |
| 132 | -39.37 | -1.4586 | -38.59 | -0.6836 |
| 133 | 97.52 | -10.1305 | 102.82 | -4.8305 |
| 134 | -75.27 | 6.6716 | -75.02 | 6.9216 |
| 135 | 34.45 | -5.0594 | 37.82 | -1.6924 |
| 136 | 42.86 | -6.3188 | 43.78 | -5.3958 |
| 137 | -7.51 | -1.1567 | -6.93 | -0.5767 |
| 138 | 43.53 | -3.9437 | 50.78 | 3.3123 |
| 139 | -254.19 | 12.5031 | -251.91 | 14.7871 |
| 140 | 15.24 | -10.1464 | 16.78 | -8.6054 |
| 141 | -115.32 | -0.5268 | -112.60 | 2.2002 |
| 142 | -102.71 | -16.4397 | -100.38 | -14.1137 |
| 143 | -186.18 | 6.2335 | -183.98 | 8.4335 |
| 144 | 165.87 | -13.1896 | 170.01 | -9.0486 |
| 145 | -159.36 | 14.5311 | -158.01 | 15.8841 |
| 146 | -54.24 | 0.7641 | -49.32 | 5.6871 |
| 147 | -65.08 | 2.9719 | -64.31 | 3.7509 |
| 148 | -252.56 | 7.2164 | -252.81 | 6.9654 |
| 149 | -115.21 | 1.7823 | -112.86 | 4.1393 |
| 150 | -110.00 | 9.3708 | -107.46 | 11.9088 |
| 151 | -212.90 | 12.3095 | -212.08 | 13.1315 |
| 152 | 45.74 | -13.4436 | 48.14 | -11.0466 |
| 153 | 263.71 | -37.9436 | 267.00 | -34.6506 |
| 154 | -294.30 | 18.3560 | -294.21 | 18.4490 |
| 155 | -66.36 | 5.8709 | -59.45 | 12.7809 |
| 156 | -70.36 | 7.4265 | -69.85 | 7.9365 |
| 157 | -228.99 | 11.6881 | -228.75 | 11.9291 |
| 158 | -163.39 | 0.7379 | -162.72 | 1.3989 |
| 159 | 153.12 | -27.2699 | 158.00 | -22.3919 |
| 160 | 115.15 | -12.6672 | 119.20 | -8.6202 |
| 161 | -72.57 | 6.7853 | -69.70 | 9.6533 |
| 162 | -61.22 | 3.0305 | -61.31 | 2.9345 |
| 163 | -57.28 | -14.7979 | -55.54 | -13.0539 |
| 164 | 43.59 | -8.7000 | 46.17 | -6.1170 |
| 165 | -135.31 | 1.3194 | -131.76 | 4.8684 |
| MD | -3.43 | -0.05 | ||
| MAD | 9.53 | 9.15 | ||
| RMSD | 12.75 | 11.81 | ||
| max | 28.80 | 29.88 | ||
| min | -44.38 | -38.02 | ||