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.
| BMK | BMK-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 614.30 | 7.2797 | 615.72 | 8.6967 |
| 2 | 414.43 | 3.4559 | 415.17 | 4.2038 |
| 3 | 474.16 | 3.1923 | 474.68 | 3.7149 |
| 4 | 712.24 | -0.8357 | 713.52 | 0.4427 |
| 5 | 347.23 | 3.4753 | 347.37 | 3.6215 |
| 6 | 504.93 | 2.8892 | 505.40 | 3.3641 |
| 7 | 485.56 | 3.2811 | 486.15 | 3.8707 |
| 8 | 478.20 | 3.5690 | 478.78 | 4.1516 |
| 9 | 584.07 | 1.7680 | 585.00 | 2.6981 |
| 10 | 259.84 | 1.0644 | 259.93 | 1.1545 |
| 11 | 228.22 | 3.3613 | 228.25 | 3.3942 |
| 12 | 298.33 | 1.8020 | 298.47 | 1.9422 |
| 13 | 442.41 | 4.1275 | 443.02 | 4.7384 |
| 14 | 125.66 | -9.0612 | 125.90 | -8.8209 |
| 15 | 139.52 | -12.8518 | 140.00 | -12.3704 |
| 16 | 419.56 | -11.4058 | 420.13 | -10.8360 |
| 17 | 532.17 | -3.7192 | 534.25 | -1.6434 |
| 18 | 291.72 | 1.1450 | 291.80 | 1.2201 |
| 19 | 257.80 | -2.8212 | 258.01 | -2.6054 |
| 20 | 342.99 | -3.9491 | 343.63 | -3.3061 |
| 21 | 339.74 | 3.9875 | 339.96 | 4.2068 |
| 22 | 280.92 | 0.1443 | 281.28 | 0.4975 |
| 23 | 202.91 | -5.8672 | 203.23 | -5.5499 |
| 24 | 161.91 | -6.4541 | 162.41 | -5.9472 |
| 25 | 223.84 | -10.5056 | 225.05 | -9.3006 |
| 26 | 233.05 | 7.7787 | 233.78 | 8.5051 |
| 27 | 177.07 | -0.2891 | 177.35 | -0.0135 |
| 28 | 312.72 | 0.0685 | 314.92 | 2.2742 |
| 29 | 286.21 | 0.7591 | 286.65 | 1.2012 |
| 30 | 120.48 | -7.6362 | 120.72 | -7.3979 |
| 31 | 122.12 | -4.2702 | 122.62 | -3.7689 |
| 32 | 99.69 | -1.7660 | 99.97 | -1.4897 |
| 33 | 106.78 | -2.7066 | 106.78 | -2.7066 |
| 34 | 106.78 | -0.4334 | 106.78 | -0.4330 |
| 35 | 138.23 | -3.4095 | 138.23 | -3.4091 |
| 36 | 230.21 | -2.7640 | 230.21 | -2.7580 |
| 37 | 83.38 | -0.8364 | 83.38 | -0.8360 |
| 38 | 190.00 | -0.7362 | 190.05 | -0.6906 |
| 39 | 307.01 | -0.8633 | 307.09 | -0.7766 |
| 40 | 419.60 | -0.8212 | 419.72 | -0.7038 |
| 41 | 260.53 | -5.6284 | 260.65 | -5.5055 |
| 42 | 402.41 | -3.1115 | 402.63 | -2.8909 |
| 43 | 298.98 | 0.9576 | 299.01 | 0.9860 |
| 44 | 111.10 | -35.9190 | 111.10 | -35.9186 |
| 45 | 228.65 | 0.1724 | 228.65 | 0.1727 |
| 46 | 261.75 | 2.0216 | 261.75 | 2.0222 |
| 47 | 177.70 | -3.6508 | 177.70 | -3.6503 |
| 48 | 153.99 | 1.2404 | 153.99 | 1.2411 |
| 49 | 121.43 | 0.6105 | 121.43 | 0.6113 |
| 50 | 51.96 | -1.1152 | 51.97 | -1.1120 |
| 51 | 32.30 | -6.7449 | 32.30 | -6.7408 |
| 52 | 243.38 | 1.1132 | 243.57 | 1.2962 |
| 53 | 86.95 | -0.7791 | 86.95 | -0.7776 |
| 54 | 181.16 | -2.7527 | 181.20 | -2.7129 |
| 55 | 105.82 | -1.6840 | 105.82 | -1.6822 |
| 56 | 127.74 | 1.2744 | 127.75 | 1.2762 |
| 57 | 64.93 | -0.5234 | 64.93 | -0.5185 |
| 58 | 61.03 | -1.7697 | 61.04 | -1.7637 |
| 59 | 113.58 | -4.0059 | 113.59 | -4.0009 |
| 60 | 103.71 | -0.5435 | 103.71 | -0.5355 |
| 61 | 61.03 | 1.2838 | 61.06 | 1.3052 |
| 62 | 2.54 | -0.1331 | 2.87 | 0.2046 |
| 63 | 55.98 | -11.4803 | 55.98 | -11.4783 |
| 64 | 83.31 | -1.6802 | 83.31 | -1.6790 |
| 65 | 284.97 | 3.6767 | 285.15 | 3.8591 |
| 66 | 92.13 | -13.1137 | 92.13 | -13.1126 |
| 67 | 183.26 | 0.7396 | 183.26 | 0.7407 |
| 68 | 85.42 | 2.3210 | 85.42 | 2.3212 |
| 69 | 184.48 | 1.8860 | 184.48 | 1.8950 |
| 70 | 314.41 | 0.9929 | 314.52 | 1.1022 |
| 71 | 154.11 | -4.5385 | 154.22 | -4.4337 |
| 72 | 72.41 | -1.1636 | 72.41 | -1.1588 |
| 73 | 210.19 | -2.9831 | 210.44 | -2.7272 |
| 74 | 161.39 | -2.3912 | 161.39 | -2.3863 |
| 75 | 123.15 | 0.5308 | 123.18 | 0.5602 |
| 76 | 73.81 | -0.1098 | 73.81 | -0.1082 |
| 77 | 323.39 | -1.5600 | 324.14 | -0.8122 |
| 78 | 190.25 | -2.8002 | 190.25 | -2.7974 |
| 79 | 142.04 | -0.6670 | 142.05 | -0.6628 |
| 80 | 167.07 | -5.1547 | 167.07 | -5.1516 |
| 81 | 112.94 | 7.1241 | 112.95 | 7.1256 |
| 82 | 134.66 | 1.9393 | 134.66 | 1.9409 |
| 83 | 311.10 | 1.9978 | 311.33 | 2.2308 |
| 84 | 359.12 | -0.8126 | 359.27 | -0.6615 |
| 85 | 444.99 | -1.0861 | 445.34 | -0.7381 |
| 86 | 562.43 | -1.6717 | 563.02 | -1.0792 |
| 87 | 441.21 | 1.7705 | 441.54 | 2.1015 |
| 88 | 282.08 | 2.6588 | 282.23 | 2.8050 |
| 89 | 375.54 | 0.8843 | 375.85 | 1.1896 |
| 90 | 394.74 | 4.6014 | 394.88 | 4.7430 |
| 91 | 204.41 | -1.4760 | 204.48 | -1.4083 |
| 92 | 227.34 | -0.5434 | 227.43 | -0.4476 |
| 93 | 270.59 | -0.2649 | 270.77 | -0.0812 |
| 94 | 132.75 | -14.6827 | 132.83 | -14.5982 |
| 95 | 175.80 | 0.2676 | 175.86 | 0.3345 |
| 96 | 265.51 | -3.5783 | 265.78 | -3.3125 |
| 97 | 87.65 | -6.1314 | 87.80 | -5.9810 |
| 98 | 164.48 | -1.7455 | 164.60 | -1.6301 |
| 99 | 165.12 | -0.0099 | 165.38 | 0.2543 |
| MD | -1.50 | -1.25 | ||
| MAD | 3.39 | 3.39 | ||
| RMSD | 5.64 | 5.62 | ||