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.
| BP86 | BP86-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 112.93 | -16.0533 | 115.09 | -13.8901 |
| 2 | 15.21 | 5.0058 | 18.28 | 8.0757 |
| 3 | -40.33 | 24.1946 | -36.78 | 27.7372 |
| 4 | 57.13 | -7.0855 | 63.32 | -0.8970 |
| 5 | 94.53 | -8.8134 | 97.96 | -5.3828 |
| 6 | 106.47 | 11.6071 | 109.71 | 14.8514 |
| 7 | -77.86 | 5.9369 | -76.58 | 7.2117 |
| 8 | -85.00 | 2.8578 | -84.25 | 3.6063 |
| 9 | 117.44 | 15.5820 | 122.27 | 20.4183 |
| 10 | 61.31 | -12.1200 | 63.41 | -10.0172 |
| 11 | -53.28 | 16.6473 | -50.49 | 19.4365 |
| 12 | 10.63 | 4.3327 | 11.37 | 5.0739 |
| 13 | -5.56 | 2.1661 | -1.94 | 5.7860 |
| 14 | 199.81 | -13.0257 | 202.25 | -10.5923 |
| 15 | 149.94 | -17.8433 | 154.73 | -13.0588 |
| 16 | 70.00 | -0.6569 | 70.57 | -0.0834 |
| 17 | 82.93 | -10.8671 | 87.32 | -6.4779 |
| 18 | -0.68 | 1.4606 | 0.54 | 2.6772 |
| 19 | 83.48 | 3.6699 | 87.18 | 7.3655 |
| 20 | 301.05 | -14.0781 | 303.60 | -11.5254 |
| 21 | 128.58 | -16.7997 | 133.28 | -12.0992 |
| 22 | 77.76 | -4.2672 | 81.71 | -0.3121 |
| 23 | 30.45 | -2.9596 | 31.33 | -2.0763 |
| 24 | 161.60 | -5.0192 | 166.66 | 0.0378 |
| 25 | -34.62 | 0.1750 | -30.95 | 3.8439 |
| 26 | -48.59 | 5.3347 | -46.50 | 7.4279 |
| 27 | -62.37 | 1.8843 | -61.86 | 2.3926 |
| 28 | 227.43 | -0.8659 | 231.32 | 3.0287 |
| 29 | 120.86 | -20.6615 | 127.49 | -14.0309 |
| 30 | 11.64 | 16.8769 | 14.11 | 19.3499 |
| 31 | 188.11 | -11.2393 | 191.37 | -7.9857 |
| 32 | 324.28 | -22.4830 | 328.31 | -18.4505 |
| 33 | 230.22 | -16.6211 | 234.31 | -12.5246 |
| 34 | -6.77 | 2.9443 | -4.11 | 5.6040 |
| 35 | -6.62 | -1.7012 | -4.89 | 0.0298 |
| 36 | -39.76 | -5.3262 | -37.15 | -2.7156 |
| 37 | -191.00 | 8.3563 | -184.33 | 15.0262 |
| 38 | 54.77 | 13.1122 | 59.04 | 17.3829 |
| 39 | 29.89 | 4.3623 | 35.55 | 10.0235 |
| 40 | 147.53 | 2.5520 | 155.93 | 10.9558 |
| 41 | 267.19 | -5.9464 | 271.66 | -1.4770 |
| 42 | 301.92 | -14.1638 | 304.63 | -11.4525 |
| 43 | 18.17 | -13.6743 | 24.65 | -7.1988 |
| 44 | 2.50 | -1.2528 | 3.76 | 0.0047 |
| 45 | 63.03 | -2.5182 | 63.85 | -1.6949 |
| 46 | 40.90 | 4.2728 | 42.36 | 5.7336 |
| 47 | 50.64 | 1.1221 | 52.61 | 3.0961 |
| 48 | 84.22 | -12.1064 | 88.89 | -7.4403 |
| 49 | 83.61 | -9.8884 | 90.23 | -3.2701 |
| 50 | 53.01 | -9.6167 | 57.56 | -5.0641 |
| 51 | 86.02 | -2.2728 | 88.57 | 0.2711 |
| 52 | -14.90 | -2.2013 | -11.87 | 0.8260 |
| 53 | 43.77 | -4.2083 | 46.02 | -1.9641 |
| 54 | 21.77 | 4.8205 | 28.60 | 11.6492 |
| 55 | 391.74 | -41.9260 | 400.31 | -33.3528 |
| 56 | 230.48 | -17.9786 | 233.35 | -15.1085 |
| 57 | 63.07 | -2.2289 | 63.59 | -1.7095 |
| 58 | 18.11 | 4.8917 | 19.38 | 6.1591 |
| 59 | 40.66 | -9.1519 | 44.45 | -5.3616 |
| 60 | 274.50 | -7.6236 | 278.86 | -3.2580 |
| 61 | 86.16 | -10.7825 | 91.77 | -5.1730 |
| 62 | 0.33 | -1.8745 | 2.17 | -0.0345 |
| 63 | 306.73 | -24.3723 | 314.77 | -16.3330 |
| 64 | -38.80 | 6.5538 | -37.84 | 7.5132 |
| 65 | 162.66 | -22.7028 | 169.88 | -15.4737 |
| 66 | 15.25 | 7.3724 | 18.17 | 10.2946 |
| 67 | 134.48 | 0.7655 | 137.01 | 3.2892 |
| 68 | 107.77 | 4.0224 | 109.76 | 6.0093 |
| 69 | 195.74 | -5.5122 | 199.21 | -2.0428 |
| 70 | 58.72 | -3.8700 | 63.55 | 0.9551 |
| 71 | 84.45 | -10.8644 | 87.47 | -7.8501 |
| 72 | 131.15 | -17.7877 | 132.80 | -16.1403 |
| 73 | -30.31 | 7.1981 | -28.37 | 9.1313 |
| 74 | 27.12 | 9.7278 | 28.88 | 11.4927 |
| 75 | 37.73 | 5.1688 | 41.40 | 8.8406 |
| 76 | 65.34 | -0.1521 | 65.91 | 0.4153 |
| 77 | 98.60 | 6.9607 | 102.65 | 11.0124 |
| 78 | 209.97 | -15.2647 | 214.13 | -11.1079 |
| 79 | 126.13 | -13.4077 | 129.49 | -10.0430 |
| 80 | 39.14 | 1.9234 | 41.31 | 4.0949 |
| 81 | 80.58 | -6.2495 | 82.63 | -4.1959 |
| 82 | -112.91 | 7.5279 | -110.59 | 9.8529 |
| 83 | -160.74 | 8.3109 | -158.03 | 11.0154 |
| 84 | -18.93 | -0.5915 | -17.83 | 0.5160 |
| 85 | -134.68 | -16.9595 | -133.22 | -15.5071 |
| 86 | 10.60 | 4.2379 | 11.38 | 5.0194 |
| 87 | -48.69 | 5.7757 | -46.38 | 8.0798 |
| 88 | -380.63 | 14.2535 | -376.58 | 18.3044 |
| 89 | -184.21 | 15.9685 | -181.45 | 18.7338 |
| 90 | -112.89 | -3.8950 | -111.62 | -2.6193 |
| 91 | 34.26 | -3.4063 | 37.56 | -0.0989 |
| 92 | -8.95 | -1.1031 | -5.33 | 2.5099 |
| 93 | 20.88 | 3.4735 | 23.61 | 6.2024 |
| 94 | 28.78 | -15.8399 | 32.09 | -12.5290 |
| 95 | -339.69 | 2.1266 | -333.72 | 8.0992 |
| 96 | -85.72 | 2.0331 | -83.18 | 4.5681 |
| 97 | -132.54 | -1.0825 | -128.50 | 2.9637 |
| 98 | 155.97 | -25.6343 | 160.08 | -21.5236 |
| 99 | 54.85 | -13.0141 | 57.47 | -10.3976 |
| 100 | -89.58 | 9.2688 | -88.80 | 10.0534 |
| 101 | 1.21 | -19.2434 | 4.00 | -16.4479 |
| 102 | -10.83 | -0.3007 | -5.38 | 5.1451 |
| 103 | -159.39 | 12.3083 | -156.60 | 15.1000 |
| 104 | -196.65 | 11.2497 | -195.18 | 12.7201 |
| 105 | -97.56 | 9.7284 | -94.91 | 12.3752 |
| 106 | -94.42 | 6.5017 | -91.32 | 9.6006 |
| 107 | -101.64 | 23.1512 | -99.06 | 25.7383 |
| 108 | -119.65 | 6.3097 | -115.58 | 10.3804 |
| 109 | -3.45 | 5.0261 | -1.97 | 6.5006 |
| 110 | -187.64 | -0.6237 | -185.07 | 1.9398 |
| 111 | -340.66 | 21.6916 | -338.09 | 24.2595 |
| 112 | -356.45 | 3.3954 | -352.65 | 7.1922 |
| 113 | 39.93 | -5.5405 | 45.05 | -0.4205 |
| 114 | -126.71 | 20.1872 | -122.42 | 24.4744 |
| 115 | -53.00 | 14.9475 | -50.49 | 17.4565 |
| 116 | 242.11 | -33.0434 | 246.52 | -28.6295 |
| 117 | -27.53 | -2.0743 | -25.35 | 0.1028 |
| 118 | 42.95 | -9.6155 | 44.74 | -7.8233 |
| 119 | 218.56 | -22.8117 | 221.48 | -19.8899 |
| 120 | 42.22 | -2.9551 | 45.19 | 0.0140 |
| 121 | -59.78 | -0.3292 | -58.67 | 0.7838 |
| 122 | 167.69 | -25.1731 | 171.22 | -21.6479 |
| 123 | -115.37 | 10.2012 | -111.85 | 13.7249 |
| 124 | -293.66 | 17.7246 | -291.31 | 20.0726 |
| 125 | 47.98 | -14.6381 | 53.49 | -9.1336 |
| 126 | 52.09 | -7.9608 | 55.36 | -4.6845 |
| 127 | -62.32 | 1.7824 | -61.83 | 2.2745 |
| 128 | -66.08 | -3.9009 | -58.84 | 3.3401 |
| 129 | -552.75 | 17.8654 | -549.19 | 21.4268 |
| 130 | -189.18 | 2.9313 | -186.52 | 5.5880 |
| 131 | -96.72 | -0.7201 | -93.91 | 2.0919 |
| 132 | -42.15 | -4.2443 | -39.82 | -1.9121 |
| 133 | 103.17 | -4.4747 | 107.00 | -0.6508 |
| 134 | -72.43 | 9.5069 | -71.66 | 10.2760 |
| 135 | 46.08 | 6.5670 | 50.52 | 11.0057 |
| 136 | 44.04 | -5.1402 | 47.07 | -2.1013 |
| 137 | -7.39 | -1.0386 | -6.68 | -0.3311 |
| 138 | 47.58 | 0.1122 | 50.17 | 2.7013 |
| 139 | -253.92 | 12.7764 | -250.26 | 16.4339 |
| 140 | 16.99 | -8.4000 | 19.88 | -5.5096 |
| 141 | -111.62 | 3.1746 | -108.59 | 6.2032 |
| 142 | -101.96 | -15.6971 | -97.17 | -10.9066 |
| 143 | -184.14 | 8.2712 | -181.33 | 11.0810 |
| 144 | 167.43 | -11.6337 | 172.21 | -6.8528 |
| 145 | -159.99 | 13.9046 | -157.54 | 16.3525 |
| 146 | -54.72 | 0.2899 | -52.89 | 2.1143 |
| 147 | -66.24 | 1.8147 | -64.03 | 4.0295 |
| 148 | -254.35 | 5.4262 | -252.12 | 7.6513 |
| 149 | -109.72 | 7.2762 | -106.37 | 10.6281 |
| 150 | -106.35 | 13.0200 | -103.82 | 15.5453 |
| 151 | -215.07 | 10.1333 | -213.09 | 12.1148 |
| 152 | 50.00 | -9.1832 | 53.28 | -5.9059 |
| 153 | 267.47 | -34.1794 | 274.04 | -27.6092 |
| 154 | -297.62 | 15.0327 | -295.72 | 16.9405 |
| 155 | -67.42 | 4.8092 | -65.70 | 6.5290 |
| 156 | -70.89 | 6.8963 | -68.55 | 9.2413 |
| 157 | -231.84 | 8.8443 | -230.71 | 9.9663 |
| 158 | -162.92 | 1.1984 | -160.41 | 3.7119 |
| 159 | 159.51 | -20.8855 | 167.05 | -13.3415 |
| 160 | 116.46 | -11.3601 | 122.11 | -5.7081 |
| 161 | -68.81 | 10.5420 | -64.07 | 15.2883 |
| 162 | -62.33 | 1.9161 | -61.95 | 2.2977 |
| 163 | -55.00 | -12.5176 | -50.85 | -8.3649 |
| 164 | 47.00 | -5.2866 | 51.01 | -1.2778 |
| 165 | -136.74 | -0.1090 | -133.30 | 3.3324 |
| MD | -1.57 | 1.63 | ||
| MAD | 9.01 | 8.79 | ||
| RMSD | 11.70 | 11.18 | ||