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.
| PWB6K | PWB6K-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 125.87 | -3.1102 | 126.33 | -2.6519 |
| 2 | 29.35 | 19.1490 | 30.12 | 19.9253 |
| 3 | -62.75 | 1.7676 | -61.82 | 2.7039 |
| 4 | 69.15 | 4.9329 | 70.79 | 6.5755 |
| 5 | 112.65 | 9.3059 | 113.57 | 10.2269 |
| 6 | 98.74 | 3.8779 | 99.53 | 4.6700 |
| 7 | -82.48 | 1.3152 | -82.26 | 1.5301 |
| 8 | -93.23 | -5.3682 | -93.08 | -5.2149 |
| 9 | 110.91 | 9.0548 | 112.29 | 10.4390 |
| 10 | 65.48 | -7.9477 | 66.02 | -7.4149 |
| 11 | -63.28 | 6.6447 | -62.63 | 7.3003 |
| 12 | 9.18 | 2.8861 | 9.35 | 3.0608 |
| 13 | 1.18 | 8.9120 | 2.06 | 9.7916 |
| 14 | 214.91 | 2.0719 | 215.52 | 2.6770 |
| 15 | 167.89 | 0.1036 | 169.13 | 1.3490 |
| 16 | 73.29 | 2.6382 | 73.43 | 2.7770 |
| 17 | 92.51 | -1.2856 | 93.58 | -0.2156 |
| 18 | -1.50 | 0.6379 | -1.21 | 0.9301 |
| 19 | 91.65 | 11.8389 | 92.61 | 12.7985 |
| 20 | 324.38 | 9.2463 | 325.08 | 9.9513 |
| 21 | 140.11 | -5.2707 | 141.38 | -4.0082 |
| 22 | 91.16 | 9.1368 | 92.10 | 10.0711 |
| 23 | 33.02 | -0.3896 | 33.23 | -0.1755 |
| 24 | 173.25 | 6.6242 | 174.57 | 7.9479 |
| 25 | -23.81 | 10.9867 | -22.89 | 11.9120 |
| 26 | -49.59 | 4.3335 | -49.07 | 4.8525 |
| 27 | -70.18 | -5.9233 | -70.06 | -5.8062 |
| 28 | 238.92 | 10.6258 | 239.88 | 11.5863 |
| 29 | 141.30 | -0.2197 | 143.16 | 1.6390 |
| 30 | 7.53 | 12.7717 | 8.21 | 13.4462 |
| 31 | 205.74 | 6.3861 | 206.54 | 7.1909 |
| 32 | 332.22 | -14.5453 | 333.41 | -13.3597 |
| 33 | 253.60 | 6.7628 | 254.58 | 7.7380 |
| 34 | 0.49 | 10.2097 | 1.17 | 10.8904 |
| 35 | -10.39 | -5.4770 | -9.89 | -4.9764 |
| 36 | -37.90 | -3.4709 | -37.19 | -2.7577 |
| 37 | -215.69 | -16.3329 | -213.79 | -14.4296 |
| 38 | 48.40 | 6.7441 | 49.42 | 7.7654 |
| 39 | 32.71 | 7.1868 | 34.19 | 8.6664 |
| 40 | 152.43 | 7.4507 | 154.59 | 9.6081 |
| 41 | 289.84 | 16.7092 | 291.17 | 18.0361 |
| 42 | 324.66 | 8.5730 | 325.42 | 9.3385 |
| 43 | 21.72 | -10.1288 | 23.41 | -8.4409 |
| 44 | 4.76 | 1.0101 | 5.03 | 1.2775 |
| 45 | 66.91 | 1.3616 | 67.12 | 1.5702 |
| 46 | 36.02 | -0.6061 | 36.43 | -0.1928 |
| 47 | 61.76 | 12.2489 | 62.25 | 12.7372 |
| 48 | 86.75 | -9.5808 | 87.90 | -8.4252 |
| 49 | 95.96 | 2.4588 | 97.66 | 4.1528 |
| 50 | 64.08 | 1.4607 | 65.11 | 2.4879 |
| 51 | 96.35 | 8.0541 | 96.95 | 8.6547 |
| 52 | -17.08 | -4.3832 | -16.31 | -3.6115 |
| 53 | 40.98 | -7.0009 | 41.59 | -6.3897 |
| 54 | 23.58 | 6.6353 | 25.33 | 8.3838 |
| 55 | 431.41 | -2.2532 | 433.58 | -0.0887 |
| 56 | 250.32 | 1.8596 | 250.98 | 2.5223 |
| 57 | 66.68 | 1.3813 | 66.85 | 1.5521 |
| 58 | 20.15 | 6.9266 | 20.46 | 7.2422 |
| 59 | 51.07 | 1.2574 | 51.81 | 1.9948 |
| 60 | 300.18 | 18.0578 | 301.29 | 19.1638 |
| 61 | 97.02 | 0.0808 | 98.40 | 1.4600 |
| 62 | 3.02 | 0.8100 | 3.44 | 1.2321 |
| 63 | 328.73 | -2.3716 | 330.84 | -0.2566 |
| 64 | -46.44 | -1.0791 | -46.20 | -0.8388 |
| 65 | 177.52 | -7.8381 | 179.44 | -5.9210 |
| 66 | 17.37 | 9.4985 | 18.13 | 10.2547 |
| 67 | 139.26 | 5.5399 | 139.85 | 6.1328 |
| 68 | 113.24 | 9.4885 | 113.69 | 9.9435 |
| 69 | 215.75 | 14.5002 | 216.55 | 15.2976 |
| 70 | 67.86 | 5.2645 | 69.17 | 6.5731 |
| 71 | 85.80 | -9.5154 | 86.65 | -8.6699 |
| 72 | 132.25 | -16.6895 | 132.68 | -16.2550 |
| 73 | -38.69 | -1.1837 | -38.20 | -0.6924 |
| 74 | 12.19 | -5.1999 | 12.65 | -4.7445 |
| 75 | 40.15 | 7.5912 | 41.06 | 8.5069 |
| 76 | 67.83 | 2.3299 | 67.98 | 2.4837 |
| 77 | 108.11 | 16.4763 | 109.08 | 17.4447 |
| 78 | 221.00 | -4.2375 | 222.05 | -3.1849 |
| 79 | 145.28 | 5.7383 | 145.97 | 6.4306 |
| 80 | 35.91 | -1.3124 | 36.48 | -0.7386 |
| 81 | 95.14 | 8.3141 | 95.61 | 8.7848 |
| 82 | -121.47 | -1.0270 | -120.88 | -0.4449 |
| 83 | -178.18 | -9.1272 | -177.48 | -8.4291 |
| 84 | -19.31 | -0.9686 | -19.05 | -0.7035 |
| 85 | -136.56 | -18.8386 | -136.25 | -18.5357 |
| 86 | 9.24 | 2.8769 | 9.42 | 3.0592 |
| 87 | -64.44 | -9.9801 | -63.80 | -9.3338 |
| 88 | -409.25 | -14.3604 | -408.18 | -13.2977 |
| 89 | -202.70 | -2.5176 | -202.00 | -1.8175 |
| 90 | -105.66 | 3.3388 | -105.40 | 3.5989 |
| 91 | 26.74 | -10.9198 | 27.59 | -10.0705 |
| 92 | -9.85 | -2.0107 | -8.82 | -0.9742 |
| 93 | 31.32 | 13.9208 | 32.00 | 14.5944 |
| 94 | 40.11 | -4.5107 | 40.94 | -3.6783 |
| 95 | -358.15 | -16.3318 | -356.44 | -14.6226 |
| 96 | -83.26 | 4.4897 | -82.61 | 5.1344 |
| 97 | -136.06 | -4.5988 | -135.06 | -3.6034 |
| 98 | 178.27 | -3.3339 | 179.19 | -2.4187 |
| 99 | 65.48 | -2.3868 | 66.16 | -1.7094 |
| 100 | -101.04 | -2.1864 | -100.86 | -2.0049 |
| 101 | 21.09 | 0.6366 | 21.71 | 1.2580 |
| 102 | -11.29 | -0.7623 | -9.79 | 0.7418 |
| 103 | -169.22 | 2.4794 | -168.50 | 3.2004 |
| 104 | -221.04 | -13.1384 | -220.69 | -12.7902 |
| 105 | -105.24 | 2.0424 | -104.60 | 2.6884 |
| 106 | -99.80 | 1.1204 | -98.99 | 1.9262 |
| 107 | -103.09 | 21.7029 | -102.44 | 22.3570 |
| 108 | -119.70 | 6.2643 | -118.61 | 7.3469 |
| 109 | 0.89 | 9.3613 | 1.20 | 9.6790 |
| 110 | -195.36 | -8.3499 | -194.64 | -7.6260 |
| 111 | -363.91 | -1.5537 | -363.32 | -0.9626 |
| 112 | -379.58 | -19.7340 | -378.55 | -18.7124 |
| 113 | 29.15 | -16.3203 | 30.51 | -14.9517 |
| 114 | -142.43 | 4.4688 | -141.34 | 5.5573 |
| 115 | -71.12 | -3.1804 | -70.53 | -2.5828 |
| 116 | 282.75 | 7.5961 | 283.84 | 8.6823 |
| 117 | -26.30 | -0.8432 | -25.75 | -0.2913 |
| 118 | 39.63 | -12.9374 | 40.05 | -12.5129 |
| 119 | 253.01 | 11.6381 | 253.74 | 12.3748 |
| 120 | 49.48 | 4.3020 | 50.11 | 4.9391 |
| 121 | -66.03 | -6.5839 | -65.76 | -6.3065 |
| 122 | 179.54 | -13.3270 | 180.40 | -12.4656 |
| 123 | -114.25 | 11.3186 | -113.40 | 12.1696 |
| 124 | -321.89 | -10.5048 | -321.43 | -10.0401 |
| 125 | 50.57 | -12.0525 | 52.12 | -10.5023 |
| 126 | 56.71 | -3.3369 | 57.53 | -2.5200 |
| 127 | -69.98 | -5.8753 | -69.89 | -5.7867 |
| 128 | -69.07 | -6.8925 | -67.04 | -4.8580 |
| 129 | -610.01 | -39.3915 | -609.19 | -38.5741 |
| 130 | -202.28 | -10.1730 | -201.56 | -9.4520 |
| 131 | -98.13 | -2.1295 | -97.43 | -1.4264 |
| 132 | -38.51 | -0.6045 | -37.90 | 0.0124 |
| 133 | 125.15 | 17.5041 | 126.13 | 18.4796 |
| 134 | -81.08 | 0.8588 | -80.92 | 1.0146 |
| 135 | 58.42 | 18.9149 | 59.53 | 20.0229 |
| 136 | 42.09 | -7.0850 | 42.83 | -6.3435 |
| 137 | -7.87 | -1.5229 | -7.73 | -1.3771 |
| 138 | 49.33 | 1.8575 | 50.01 | 2.5377 |
| 139 | -272.16 | -5.4631 | -271.24 | -4.5417 |
| 140 | 14.45 | -10.9367 | 15.12 | -10.2650 |
| 141 | -118.57 | -3.7689 | -117.80 | -3.0032 |
| 142 | -104.09 | -17.8213 | -102.91 | -16.6401 |
| 143 | -191.79 | 0.6228 | -191.12 | 1.2967 |
| 144 | 185.59 | 6.5297 | 186.75 | 7.6939 |
| 145 | -169.53 | 4.3621 | -168.89 | 5.0044 |
| 146 | -63.08 | -8.0788 | -62.55 | -7.5461 |
| 147 | -68.49 | -0.4294 | -67.98 | 0.0758 |
| 148 | -282.73 | -22.9515 | -282.16 | -22.3839 |
| 149 | -116.79 | 0.2095 | -115.90 | 1.0917 |
| 150 | -124.06 | -4.6935 | -123.37 | -3.9997 |
| 151 | -228.49 | -3.2829 | -228.03 | -2.8205 |
| 152 | 56.04 | -3.1469 | 56.82 | -2.3692 |
| 153 | 293.69 | -7.9585 | 295.37 | -6.2821 |
| 154 | -329.96 | -17.3013 | -329.52 | -16.8605 |
| 155 | -81.07 | -8.8390 | -80.55 | -8.3179 |
| 156 | -80.16 | -2.3756 | -79.60 | -1.8076 |
| 157 | -249.40 | -8.7200 | -249.13 | -8.4477 |
| 158 | -186.43 | -22.3078 | -185.86 | -21.7349 |
| 159 | 185.30 | 4.9094 | 187.25 | 6.8601 |
| 160 | 138.53 | 10.7146 | 139.97 | 12.1461 |
| 161 | -64.68 | 14.6755 | -63.43 | 15.9247 |
| 162 | -70.19 | -5.9465 | -70.12 | -5.8691 |
| 163 | -50.41 | -7.9291 | -49.31 | -6.8277 |
| 164 | 52.27 | -0.0194 | 53.18 | 0.8967 |
| 165 | -157.13 | -20.5001 | -156.26 | -19.6346 |
| MD | -0.48 | 0.34 | ||
| MAD | 7.22 | 7.25 | ||
| RMSD | 9.43 | 9.45 | ||