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.
| OLYP | OLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 106.89 | -22.0935 | 109.93 | -19.0549 |
| 2 | -4.82 | -15.0203 | 3.79 | -6.4084 |
| 3 | -43.76 | 20.7576 | -37.00 | 27.5210 |
| 4 | 36.85 | -27.3681 | 51.38 | -12.8367 |
| 5 | 85.86 | -17.4815 | 93.99 | -9.3498 |
| 6 | 88.00 | -6.8623 | 94.48 | -0.3798 |
| 7 | -74.10 | 9.6968 | -73.47 | 10.3263 |
| 8 | -83.22 | 4.6403 | -83.10 | 4.7591 |
| 9 | 101.12 | -0.7324 | 110.83 | 8.9726 |
| 10 | 47.59 | -25.8434 | 54.26 | -19.1725 |
| 11 | -70.24 | -0.3087 | -63.66 | 6.2665 |
| 12 | 5.66 | -0.6333 | 8.20 | 1.9062 |
| 13 | -10.61 | -2.8779 | -4.58 | 3.1493 |
| 14 | 186.25 | -26.5852 | 192.60 | -20.2374 |
| 15 | 133.64 | -34.1431 | 143.88 | -23.9094 |
| 16 | 65.55 | -5.1078 | 67.62 | -3.0351 |
| 17 | 73.04 | -20.7551 | 81.28 | -12.5183 |
| 18 | -3.21 | -1.0686 | 0.67 | 2.8072 |
| 19 | 67.66 | -12.1539 | 81.85 | 2.0357 |
| 20 | 292.33 | -22.7982 | 298.87 | -16.2611 |
| 21 | 129.26 | -16.1247 | 139.68 | -5.7017 |
| 22 | 59.00 | -23.0232 | 67.91 | -14.1141 |
| 23 | 28.74 | -4.6622 | 30.73 | -2.6796 |
| 24 | 146.54 | -20.0765 | 159.36 | -7.2567 |
| 25 | -48.59 | -13.7876 | -40.16 | -5.3619 |
| 26 | -55.21 | -1.2899 | -49.29 | 4.6363 |
| 27 | -60.37 | 3.8842 | -60.36 | 3.8979 |
| 28 | 210.93 | -17.3676 | 220.05 | -8.2442 |
| 29 | 105.56 | -35.9597 | 118.19 | -23.3299 |
| 30 | -5.13 | 0.1056 | 1.94 | 7.1740 |
| 31 | 187.17 | -12.1844 | 192.12 | -7.2349 |
| 32 | 300.26 | -46.5030 | 313.96 | -32.8005 |
| 33 | 230.87 | -15.9699 | 236.34 | -10.4931 |
| 34 | -10.10 | -0.3890 | -4.19 | 5.5237 |
| 35 | -8.32 | -3.4047 | -4.28 | 0.6423 |
| 36 | -46.75 | -12.3239 | -41.88 | -7.4545 |
| 37 | -188.00 | 11.3650 | -178.90 | 20.4589 |
| 38 | 34.61 | -7.0418 | 42.56 | 0.9008 |
| 39 | 23.02 | -2.5070 | 35.30 | 9.7751 |
| 40 | 125.15 | -19.8324 | 145.80 | 0.8243 |
| 41 | 244.24 | -28.8955 | 257.66 | -15.4775 |
| 42 | 292.75 | -23.3368 | 299.91 | -16.1779 |
| 43 | 11.22 | -20.6265 | 23.60 | -8.2520 |
| 44 | -1.21 | -4.9617 | 1.00 | -2.7474 |
| 45 | 55.86 | -9.6849 | 58.84 | -6.7035 |
| 46 | 35.95 | -0.6740 | 40.53 | 3.9085 |
| 47 | 38.76 | -10.7571 | 45.97 | -3.5446 |
| 48 | 76.66 | -19.6670 | 86.32 | -10.0014 |
| 49 | 65.37 | -28.1379 | 82.43 | -11.0699 |
| 50 | 45.79 | -16.8363 | 53.21 | -9.4129 |
| 51 | 73.68 | -14.6160 | 80.33 | -7.9635 |
| 52 | -12.80 | -0.1020 | -7.31 | 5.3850 |
| 53 | 41.50 | -6.4794 | 44.96 | -3.0256 |
| 54 | 2.66 | -14.2891 | 19.93 | 2.9812 |
| 55 | 380.91 | -52.7578 | 397.42 | -36.2483 |
| 56 | 226.27 | -22.1826 | 232.24 | -16.2167 |
| 57 | 56.58 | -8.7118 | 59.20 | -6.0925 |
| 58 | 7.55 | -5.6728 | 12.30 | -0.9255 |
| 59 | 42.11 | -7.7033 | 47.11 | -2.7094 |
| 60 | 257.54 | -24.5817 | 269.90 | -12.2261 |
| 61 | 74.31 | -22.6301 | 86.09 | -10.8518 |
| 62 | -1.48 | -3.6856 | 1.59 | -0.6216 |
| 63 | 300.05 | -31.0476 | 314.72 | -16.3753 |
| 64 | -44.43 | 0.9316 | -40.19 | 5.1649 |
| 65 | 148.32 | -37.0357 | 162.80 | -22.5550 |
| 66 | -2.75 | -10.6233 | 6.69 | -1.1909 |
| 67 | 118.68 | -15.0364 | 124.31 | -9.4046 |
| 68 | 97.37 | -6.3742 | 102.31 | -1.4352 |
| 69 | 183.72 | -17.5298 | 191.46 | -9.7898 |
| 70 | 49.69 | -12.9075 | 63.01 | 0.4166 |
| 71 | 77.73 | -17.5855 | 85.13 | -10.1828 |
| 72 | 119.06 | -29.8808 | 124.47 | -24.4700 |
| 73 | -34.87 | 2.6315 | -32.04 | 5.4593 |
| 74 | 26.36 | 8.9676 | 29.34 | 11.9449 |
| 75 | 30.18 | -2.3791 | 39.29 | 6.7326 |
| 76 | 60.96 | -4.5388 | 63.36 | -2.1365 |
| 77 | 88.25 | -3.3842 | 96.62 | 4.9834 |
| 78 | 191.00 | -34.2368 | 201.00 | -24.2364 |
| 79 | 126.32 | -13.2185 | 131.79 | -7.7449 |
| 80 | 34.47 | -2.7525 | 37.79 | 0.5703 |
| 81 | 72.89 | -13.9381 | 77.94 | -8.8886 |
| 82 | -116.10 | 4.3443 | -109.66 | 10.7832 |
| 83 | -150.40 | 18.6498 | -146.72 | 22.3299 |
| 84 | -19.33 | -0.9832 | -16.56 | 1.7840 |
| 85 | -125.04 | -7.3200 | -127.01 | -9.2899 |
| 86 | 5.53 | -0.8323 | 8.13 | 1.7704 |
| 87 | -52.66 | 1.7966 | -48.36 | 6.1044 |
| 88 | -373.81 | 21.0721 | -365.07 | 29.8123 |
| 89 | -181.63 | 18.5443 | -174.32 | 25.8626 |
| 90 | -112.26 | -3.2599 | -110.87 | -1.8725 |
| 91 | 16.15 | -21.5160 | 23.47 | -14.1926 |
| 92 | -10.74 | -2.8995 | -5.03 | 2.8141 |
| 93 | 5.08 | -12.3228 | 12.80 | -4.6051 |
| 94 | 18.09 | -26.5342 | 25.70 | -18.9233 |
| 95 | -329.08 | 12.7397 | -321.19 | 20.6220 |
| 96 | -87.15 | 0.6027 | -79.47 | 8.2763 |
| 97 | -137.11 | -5.6447 | -127.01 | 4.4491 |
| 98 | 143.62 | -37.9882 | 151.49 | -30.1145 |
| 99 | 47.51 | -20.3562 | 54.22 | -13.6450 |
| 100 | -89.44 | 9.4124 | -88.53 | 10.3252 |
| 101 | -5.35 | -25.7982 | -0.59 | -21.0453 |
| 102 | -27.00 | -16.4652 | -13.95 | -3.4192 |
| 103 | -169.07 | 2.6317 | -161.69 | 10.0112 |
| 104 | -192.97 | 14.9312 | -191.91 | 15.9898 |
| 105 | -101.58 | 5.7106 | -95.41 | 11.8817 |
| 106 | -95.80 | 5.1143 | -90.13 | 10.7857 |
| 107 | -115.71 | 9.0871 | -106.16 | 18.6362 |
| 108 | -136.46 | -10.4994 | -121.89 | 4.0722 |
| 109 | -11.09 | -2.6124 | -6.96 | 1.5130 |
| 110 | -180.43 | 6.5782 | -177.16 | 9.8509 |
| 111 | -332.81 | 29.5472 | -330.01 | 32.3398 |
| 112 | -357.27 | 2.5686 | -348.61 | 11.2315 |
| 113 | 37.48 | -7.9840 | 46.86 | 1.3920 |
| 114 | -130.71 | 16.1912 | -121.31 | 25.5878 |
| 115 | -60.45 | 7.4977 | -53.96 | 13.9814 |
| 116 | 223.11 | -52.0440 | 232.62 | -42.5333 |
| 117 | -21.85 | 3.6064 | -18.81 | 6.6492 |
| 118 | 32.71 | -19.8615 | 35.86 | -16.7057 |
| 119 | 208.86 | -32.5075 | 214.52 | -26.8439 |
| 120 | 31.30 | -13.8725 | 37.89 | -7.2883 |
| 121 | -58.43 | 1.0166 | -56.88 | 2.5706 |
| 122 | 156.13 | -36.7319 | 162.13 | -30.7389 |
| 123 | -128.10 | -2.5349 | -117.94 | 7.6349 |
| 124 | -283.81 | 27.5722 | -283.20 | 28.1842 |
| 125 | 42.09 | -20.5346 | 55.05 | -7.5758 |
| 126 | 42.73 | -17.3153 | 51.24 | -8.8098 |
| 127 | -60.10 | 4.0001 | -60.20 | 3.9034 |
| 128 | -71.16 | -8.9834 | -58.36 | 3.8179 |
| 129 | -526.94 | 43.6793 | -527.02 | 43.5930 |
| 130 | -184.82 | 7.2873 | -176.75 | 15.3604 |
| 131 | -99.46 | -3.4574 | -92.75 | 3.2529 |
| 132 | -29.04 | 8.8716 | -28.62 | 9.2874 |
| 133 | 89.40 | -18.2519 | 100.26 | -7.3872 |
| 134 | -77.64 | 4.2941 | -75.64 | 6.2954 |
| 135 | 19.70 | -19.8116 | 34.58 | -4.9290 |
| 136 | 41.22 | -7.9516 | 45.75 | -3.4296 |
| 137 | -7.90 | -1.5486 | -6.70 | -0.3523 |
| 138 | 31.95 | -15.5217 | 40.53 | -6.9410 |
| 139 | -258.53 | 8.1632 | -251.33 | 15.3654 |
| 140 | 11.25 | -14.1349 | 15.14 | -10.2508 |
| 141 | -121.48 | -6.6790 | -110.87 | 3.9228 |
| 142 | -106.76 | -20.4898 | -100.36 | -14.0972 |
| 143 | -187.80 | 4.6145 | -180.94 | 11.4770 |
| 144 | 161.14 | -17.9222 | 169.83 | -9.2304 |
| 145 | -145.91 | 27.9810 | -144.98 | 28.9120 |
| 146 | -56.13 | -1.1227 | -51.78 | 3.2301 |
| 147 | -63.58 | 4.4800 | -59.24 | 8.8159 |
| 148 | -245.83 | 13.9438 | -240.83 | 18.9471 |
| 149 | -121.73 | -4.7365 | -111.30 | 5.6998 |
| 150 | -112.11 | 7.2571 | -105.31 | 14.0532 |
| 151 | -208.11 | 17.0948 | -205.07 | 20.1362 |
| 152 | 38.48 | -20.7082 | 45.07 | -14.1159 |
| 153 | 258.41 | -43.2425 | 269.55 | -32.1069 |
| 154 | -281.74 | 30.9181 | -282.41 | 30.2490 |
| 155 | -68.74 | 3.4915 | -65.64 | 6.5899 |
| 156 | -70.19 | 7.5992 | -66.31 | 11.4807 |
| 157 | -222.97 | 17.7137 | -221.82 | 18.8584 |
| 158 | -162.99 | 1.1332 | -157.79 | 6.3342 |
| 159 | 137.52 | -42.8736 | 151.84 | -28.5498 |
| 160 | 110.69 | -17.1265 | 121.35 | -6.4740 |
| 161 | -78.91 | 0.4448 | -68.62 | 10.7355 |
| 162 | -60.01 | 4.2411 | -60.22 | 4.0281 |
| 163 | -58.84 | -16.3535 | -47.39 | -4.9086 |
| 164 | 36.54 | -15.7450 | 44.51 | -7.7779 |
| 165 | -135.91 | 0.7198 | -132.20 | 4.4258 |
| MD | -7.81 | -0.97 | ||
| MAD | 13.87 | 11.09 | ||
| RMSD | 18.01 | 14.34 | ||