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.
| LC-ωPBE | LC-ωPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 18.26 | 0.1224 | 18.01 | -0.1274 |
| 2 | 78.04 | -5.1804 | 77.68 | -5.5367 |
| 3 | 41.54 | -0.6375 | 41.47 | -0.7059 |
| 4 | 41.54 | -0.6375 | 41.47 | -0.7059 |
| 5 | 18.61 | 0.6109 | 18.57 | 0.5656 |
| 6 | 18.61 | 0.6109 | 18.57 | 0.5656 |
| 7 | 32.55 | 2.1668 | 32.16 | 1.7796 |
| 8 | 57.24 | 0.2167 | 56.52 | -0.5047 |
| 9 | 0.65 | -1.6238 | 0.52 | -1.7491 |
| 10 | 101.39 | -4.7904 | 101.26 | -4.9178 |
| 11 | 10.41 | 2.9774 | 9.46 | 2.0284 |
| 12 | 62.82 | 2.6487 | 62.20 | 2.0306 |
| 13 | -1.12 | -0.7798 | -1.84 | -1.5011 |
| 14 | -1.12 | -0.7798 | -1.84 | -1.5011 |
| 15 | 13.53 | 0.1487 | 13.69 | 0.3125 |
| 16 | 13.53 | 0.1487 | 13.69 | 0.3125 |
| 17 | 7.81 | 4.7068 | 6.65 | 3.5483 |
| 18 | 7.81 | 4.7068 | 6.65 | 3.5483 |
| 19 | 17.41 | 3.7963 | 17.36 | 3.7520 |
| 20 | 17.41 | 3.7963 | 17.36 | 3.7520 |
| 21 | -11.31 | 1.2295 | -12.24 | 0.3003 |
| 22 | 23.37 | 3.2619 | 22.37 | 2.2552 |
| 23 | 4.74 | 1.8484 | 4.76 | 1.8709 |
| 24 | 32.19 | 2.5694 | 32.20 | 2.5794 |
| 25 | -3.67 | -0.8929 | -4.59 | -1.8110 |
| 26 | 19.67 | 2.3405 | 18.87 | 1.5366 |
| 27 | 10.55 | -0.4099 | 10.50 | -0.4630 |
| 28 | 52.43 | 5.2322 | 52.11 | 4.9090 |
| 29 | 12.40 | -2.2870 | 12.32 | -2.3691 |
| 30 | 13.01 | 2.2934 | 12.95 | 2.2305 |
| 31 | 2.36 | -0.8064 | 2.07 | -1.0983 |
| 32 | 25.80 | 3.1162 | 25.59 | 2.9121 |
| 33 | 2.13 | 0.4116 | 1.65 | -0.0700 |
| 34 | 47.61 | 5.8620 | 47.32 | 5.5666 |
| 35 | 7.37 | 0.5200 | 5.91 | -0.9387 |
| 36 | 39.00 | 6.0331 | 38.73 | 5.7618 |
| 37 | 46.95 | -1.2103 | 47.01 | -1.1480 |
| 38 | 33.61 | 0.4960 | 33.65 | 0.5444 |
| 39 | 5.84 | 0.1438 | 5.71 | 0.0143 |
| 40 | 6.68 | -2.0173 | 6.55 | -2.1479 |
| 41 | 3.39 | -1.7084 | 3.17 | -1.9347 |
| 42 | 20.93 | -0.2711 | 20.71 | -0.4940 |
| 43 | 10.49 | -1.6139 | 10.12 | -1.9841 |
| 44 | 14.92 | -0.3757 | 14.57 | -0.7276 |
| 45 | 5.68 | -1.0228 | 5.07 | -1.6339 |
| 46 | 18.78 | -0.8236 | 18.15 | -1.4497 |
| 47 | 8.11 | -1.4925 | 8.07 | -1.5292 |
| 48 | 8.11 | -1.4925 | 8.07 | -1.5292 |
| 49 | 3.77 | 0.5718 | 3.15 | -0.0504 |
| 50 | 13.35 | 0.6496 | 12.72 | 0.0187 |
| 51 | 2.07 | 0.3684 | 1.32 | -0.3778 |
| 52 | 7.35 | -0.5545 | 6.62 | -1.2835 |
| 53 | 3.18 | -0.2154 | 2.38 | -1.0195 |
| 54 | 20.45 | 0.5531 | 19.41 | -0.4932 |
| 55 | -2.24 | -4.0435 | -2.47 | -4.2681 |
| 56 | 31.93 | -1.4746 | 31.70 | -1.6990 |
| 57 | 10.88 | -2.8151 | 10.44 | -3.2578 |
| 58 | 8.55 | 0.4496 | 8.09 | -0.0112 |
| 59 | 3.12 | 0.0160 | 2.88 | -0.2208 |
| 60 | 23.77 | 0.5664 | 23.45 | 0.2537 |
| 61 | 10.58 | -0.1168 | 10.43 | -0.2720 |
| 62 | 8.48 | -4.6197 | 8.32 | -4.7751 |
| 63 | 3.99 | 0.4924 | 3.70 | 0.2028 |
| 64 | 16.35 | -0.9516 | 16.04 | -1.2644 |
| 65 | 8.67 | -1.1298 | 8.56 | -1.2421 |
| 66 | 11.61 | 1.2120 | 11.50 | 1.0988 |
| 67 | 9.85 | 1.8526 | 9.23 | 1.2349 |
| 68 | 20.78 | -1.6198 | 20.18 | -2.2244 |
| 69 | 11.53 | 4.0291 | 10.51 | 3.0060 |
| 70 | 18.29 | -0.0127 | 17.50 | -0.7956 |
| 71 | 11.93 | 1.5337 | 10.98 | 0.5801 |
| 72 | 19.62 | 2.2243 | 18.44 | 1.0374 |
| 73 | 14.29 | -0.2055 | 13.56 | -0.9434 |
| 74 | 17.82 | 0.0159 | 17.07 | -0.7284 |
| 75 | 40.61 | 2.2089 | 40.51 | 2.1064 |
| 76 | 40.61 | 2.2089 | 40.51 | 2.1064 |
| MD | 0.43 | 0.01 | ||
| MAD | 1.71 | 1.68 | ||
| RMSD | 2.32 | 2.22 | ||