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.
| PBE38 | PBE38-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 607.58 | 0.5553 | 608.29 | 1.2722 |
| 2 | 402.80 | -8.1690 | 403.15 | -7.8160 |
| 3 | 459.63 | -11.3398 | 459.88 | -11.0939 |
| 4 | 709.92 | -3.1581 | 710.58 | -2.5022 |
| 5 | 341.13 | -2.6243 | 341.19 | -2.5554 |
| 6 | 488.71 | -13.3258 | 488.97 | -13.0716 |
| 7 | 481.03 | -1.2504 | 481.33 | -0.9494 |
| 8 | 473.81 | -0.8173 | 474.10 | -0.5319 |
| 9 | 576.80 | -5.4961 | 577.27 | -5.0325 |
| 10 | 249.96 | -8.8220 | 250.00 | -8.7797 |
| 11 | 219.05 | -5.8140 | 219.06 | -5.7985 |
| 12 | 286.44 | -10.0945 | 286.51 | -10.0237 |
| 13 | 430.82 | -7.4601 | 431.12 | -7.1617 |
| 14 | 116.13 | -18.5871 | 116.25 | -18.4740 |
| 15 | 123.83 | -28.5403 | 124.07 | -28.3011 |
| 16 | 405.43 | -25.5415 | 405.72 | -25.2454 |
| 17 | 525.13 | -10.7627 | 526.22 | -9.6712 |
| 18 | 286.56 | -4.0207 | 286.59 | -3.9856 |
| 19 | 240.79 | -19.8265 | 240.90 | -19.7249 |
| 20 | 323.69 | -23.2508 | 323.99 | -22.9482 |
| 21 | 328.47 | -7.2820 | 328.57 | -7.1792 |
| 22 | 275.43 | -5.3505 | 275.59 | -5.1855 |
| 23 | 193.38 | -15.3982 | 193.53 | -15.2493 |
| 24 | 157.51 | -10.8550 | 157.74 | -10.6178 |
| 25 | 217.35 | -17.0046 | 217.91 | -16.4412 |
| 26 | 226.63 | 1.3613 | 226.98 | 1.7090 |
| 27 | 173.91 | -3.4532 | 174.04 | -3.3245 |
| 28 | 305.34 | -7.3055 | 306.40 | -6.2514 |
| 29 | 278.32 | -7.1314 | 278.53 | -6.9240 |
| 30 | 115.86 | -12.2607 | 115.97 | -12.1484 |
| 31 | 114.78 | -11.6113 | 115.01 | -11.3755 |
| 32 | 90.67 | -10.7850 | 90.80 | -10.6559 |
| 33 | 103.59 | -5.9025 | 103.59 | -5.9025 |
| 34 | 103.51 | -3.6957 | 103.51 | -3.6955 |
| 35 | 134.22 | -7.4180 | 134.22 | -7.4178 |
| 36 | 223.35 | -9.6224 | 223.35 | -9.6196 |
| 37 | 82.07 | -2.1545 | 82.07 | -2.1543 |
| 38 | 193.36 | 2.6206 | 193.38 | 2.6421 |
| 39 | 307.70 | -0.1715 | 307.74 | -0.1306 |
| 40 | 416.70 | -3.7223 | 416.75 | -3.6668 |
| 41 | 261.67 | -4.4870 | 261.73 | -4.4293 |
| 42 | 399.22 | -6.3040 | 399.34 | -6.1842 |
| 43 | 291.60 | -6.4246 | 291.61 | -6.4112 |
| 44 | 109.24 | -37.7821 | 109.24 | -37.7819 |
| 45 | 216.13 | -12.3462 | 216.13 | -12.3460 |
| 46 | 248.96 | -10.7683 | 248.96 | -10.7681 |
| 47 | 169.89 | -11.4576 | 169.89 | -11.4574 |
| 48 | 144.30 | -8.4479 | 144.30 | -8.4475 |
| 49 | 114.64 | -6.1811 | 114.64 | -6.1807 |
| 50 | 45.77 | -7.3107 | 45.77 | -7.3093 |
| 51 | 25.91 | -13.1342 | 25.91 | -13.1322 |
| 52 | 236.82 | -5.4509 | 236.91 | -5.3644 |
| 53 | 86.20 | -1.5254 | 86.21 | -1.5248 |
| 54 | 178.98 | -4.9347 | 178.99 | -4.9159 |
| 55 | 104.26 | -3.2384 | 104.26 | -3.2376 |
| 56 | 120.44 | -6.0316 | 120.44 | -6.0307 |
| 57 | 60.93 | -4.5178 | 60.93 | -4.5155 |
| 58 | 55.76 | -7.0413 | 55.76 | -7.0385 |
| 59 | 106.64 | -10.9454 | 106.65 | -10.9431 |
| 60 | 102.38 | -1.8695 | 102.38 | -1.8658 |
| 61 | 55.84 | -3.9089 | 55.85 | -3.8989 |
| 62 | 5.14 | 2.4664 | 5.29 | 2.6240 |
| 63 | 71.36 | 3.9005 | 71.36 | 3.9015 |
| 64 | 80.26 | -4.7305 | 80.26 | -4.7299 |
| 65 | 279.63 | -1.6597 | 279.72 | -1.5735 |
| 66 | 77.28 | -27.9564 | 77.28 | -27.9558 |
| 67 | 176.31 | -6.2079 | 176.31 | -6.2074 |
| 68 | 83.54 | 0.4376 | 83.54 | 0.4377 |
| 69 | 180.31 | -2.2789 | 180.32 | -2.2747 |
| 70 | 303.65 | -9.7691 | 303.70 | -9.7176 |
| 71 | 144.88 | -13.7663 | 144.93 | -13.7171 |
| 72 | 68.84 | -4.7339 | 68.84 | -4.7317 |
| 73 | 206.34 | -6.8340 | 206.47 | -6.6952 |
| 74 | 153.72 | -10.0572 | 153.73 | -10.0549 |
| 75 | 118.10 | -4.5198 | 118.11 | -4.5061 |
| 76 | 71.25 | -2.6673 | 71.25 | -2.6666 |
| 77 | 316.80 | -8.1511 | 317.16 | -7.7911 |
| 78 | 176.67 | -16.3818 | 176.67 | -16.3805 |
| 79 | 135.59 | -7.1197 | 135.59 | -7.1177 |
| 80 | 162.39 | -9.8306 | 162.39 | -9.8292 |
| 81 | 105.98 | 0.1579 | 105.98 | 0.1586 |
| 82 | 130.04 | -2.6777 | 130.04 | -2.6769 |
| 83 | 299.30 | -9.8005 | 299.41 | -9.6850 |
| 84 | 355.42 | -4.5100 | 355.49 | -4.4390 |
| 85 | 445.96 | -0.1212 | 446.14 | 0.0614 |
| 86 | 560.12 | -3.9763 | 560.43 | -3.6679 |
| 87 | 432.75 | -6.6876 | 432.92 | -6.5228 |
| 88 | 273.49 | -5.9338 | 273.55 | -5.8651 |
| 89 | 365.93 | -8.7264 | 366.08 | -8.5829 |
| 90 | 379.88 | -10.2554 | 379.95 | -10.1889 |
| 91 | 192.67 | -13.2182 | 192.70 | -13.1864 |
| 92 | 216.33 | -11.5463 | 216.38 | -11.5013 |
| 93 | 258.63 | -12.2224 | 258.71 | -12.1362 |
| 94 | 116.45 | -30.9757 | 116.49 | -30.9360 |
| 95 | 166.79 | -8.7354 | 166.83 | -8.7040 |
| 96 | 253.82 | -15.2728 | 253.94 | -15.1468 |
| 97 | 76.08 | -17.6989 | 76.15 | -17.6282 |
| 98 | 156.95 | -9.2770 | 157.01 | -9.2229 |
| 99 | 162.96 | -2.1703 | 163.08 | -2.0462 |
| MD | -8.31 | -8.19 | ||
| MAD | 8.55 | 8.45 | ||
| RMSD | 11.00 | 10.91 | ||