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.
| MPW1B95 | MPW1B95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 611.54 | 4.5190 | 612.28 | 5.2595 |
| 2 | 411.44 | 0.4685 | 411.82 | 0.8549 |
| 3 | 471.20 | 0.2262 | 471.47 | 0.4961 |
| 4 | 713.32 | 0.2395 | 713.98 | 0.9046 |
| 5 | 345.33 | 1.5766 | 345.40 | 1.6521 |
| 6 | 502.48 | 0.4372 | 502.73 | 0.6855 |
| 7 | 484.33 | 2.0465 | 484.63 | 2.3530 |
| 8 | 476.29 | 1.6594 | 476.59 | 1.9612 |
| 9 | 582.04 | -0.2597 | 582.52 | 0.2228 |
| 10 | 260.69 | 1.9076 | 260.73 | 1.9541 |
| 11 | 226.31 | 1.4457 | 226.32 | 1.4627 |
| 12 | 295.00 | -1.5289 | 295.07 | -1.4561 |
| 13 | 437.81 | -0.4668 | 438.13 | -0.1505 |
| 14 | 132.19 | -2.5291 | 132.31 | -2.4050 |
| 15 | 147.82 | -4.5521 | 148.07 | -4.3025 |
| 16 | 419.26 | -11.7141 | 419.55 | -11.4177 |
| 17 | 531.96 | -3.9318 | 533.07 | -2.8230 |
| 18 | 306.83 | 16.2476 | 306.87 | 16.2864 |
| 19 | 257.52 | -3.0983 | 257.63 | -2.9868 |
| 20 | 344.05 | -2.8866 | 344.39 | -2.5546 |
| 21 | 340.60 | 4.8487 | 340.71 | 4.9619 |
| 22 | 286.75 | 5.9651 | 286.93 | 6.1474 |
| 23 | 208.81 | 0.0311 | 208.97 | 0.1950 |
| 24 | 171.24 | 2.8808 | 171.50 | 3.1425 |
| 25 | 236.48 | 2.1323 | 237.10 | 2.7544 |
| 26 | 227.72 | 2.4527 | 228.10 | 2.8283 |
| 27 | 180.51 | 3.1472 | 180.65 | 3.2895 |
| 28 | 309.89 | -2.7560 | 311.03 | -1.6157 |
| 29 | 287.17 | 1.7234 | 287.40 | 1.9517 |
| 30 | 129.90 | 1.7761 | 130.02 | 1.8992 |
| 31 | 126.96 | 0.5702 | 127.22 | 0.8291 |
| 32 | 101.82 | 0.3649 | 101.97 | 0.5075 |
| 33 | 106.61 | -2.8789 | 106.61 | -2.8789 |
| 34 | 105.87 | -1.3386 | 105.87 | -1.3384 |
| 35 | 139.19 | -2.4481 | 139.19 | -2.4479 |
| 36 | 229.62 | -3.3471 | 229.63 | -3.3440 |
| 37 | 82.46 | -1.7617 | 82.46 | -1.7614 |
| 38 | 190.76 | 0.0245 | 190.79 | 0.0481 |
| 39 | 307.16 | -0.7064 | 307.21 | -0.6616 |
| 40 | 419.84 | -0.5760 | 419.90 | -0.5153 |
| 41 | 264.43 | -1.7310 | 264.49 | -1.6675 |
| 42 | 405.01 | -0.5075 | 405.13 | -0.3913 |
| 43 | 296.23 | -1.7858 | 296.25 | -1.7711 |
| 44 | 120.70 | -26.3174 | 120.70 | -26.3172 |
| 45 | 225.22 | -3.2588 | 225.22 | -3.2586 |
| 46 | 257.76 | -1.9688 | 257.76 | -1.9685 |
| 47 | 176.84 | -4.5145 | 176.84 | -4.5143 |
| 48 | 153.03 | 0.2815 | 153.03 | 0.2819 |
| 49 | 123.98 | 3.1634 | 123.98 | 3.1638 |
| 50 | 53.90 | 0.8197 | 53.90 | 0.8213 |
| 51 | 35.81 | -3.2309 | 35.81 | -3.2287 |
| 52 | 242.75 | 0.4809 | 242.85 | 0.5754 |
| 53 | 88.08 | 0.3548 | 88.09 | 0.3556 |
| 54 | 183.74 | -0.1708 | 183.76 | -0.1502 |
| 55 | 107.03 | -0.4674 | 107.03 | -0.4665 |
| 56 | 128.82 | 2.3526 | 128.82 | 2.3536 |
| 57 | 67.94 | 2.4890 | 67.94 | 2.4915 |
| 58 | 63.36 | 0.5614 | 63.36 | 0.5645 |
| 59 | 117.18 | -0.4100 | 117.18 | -0.4075 |
| 60 | 108.98 | 4.7279 | 108.98 | 4.7320 |
| 61 | 60.73 | 0.9796 | 60.74 | 0.9907 |
| 62 | 4.21 | 1.5364 | 4.38 | 1.7108 |
| 63 | 66.66 | -0.7964 | 66.66 | -0.7954 |
| 64 | 82.23 | -2.7561 | 82.23 | -2.7555 |
| 65 | 280.93 | -0.3625 | 281.02 | -0.2682 |
| 66 | 87.76 | -17.4843 | 87.76 | -17.4837 |
| 67 | 182.11 | -0.4100 | 182.11 | -0.4095 |
| 68 | 83.18 | 0.0760 | 83.18 | 0.0761 |
| 69 | 181.49 | -1.1004 | 181.49 | -1.0958 |
| 70 | 311.47 | -1.9524 | 311.52 | -1.8959 |
| 71 | 155.82 | -2.8291 | 155.88 | -2.7749 |
| 72 | 71.80 | -1.7651 | 71.81 | -1.7626 |
| 73 | 209.89 | -3.2846 | 210.02 | -3.1511 |
| 74 | 160.61 | -3.1652 | 160.62 | -3.1627 |
| 75 | 121.99 | -0.6289 | 122.01 | -0.6138 |
| 76 | 73.10 | -0.8175 | 73.10 | -0.8167 |
| 77 | 321.76 | -3.1881 | 322.15 | -2.8013 |
| 78 | 187.76 | -5.2879 | 187.76 | -5.2865 |
| 79 | 142.05 | -0.6573 | 142.05 | -0.6551 |
| 80 | 170.54 | -1.6843 | 170.54 | -1.6827 |
| 81 | 107.14 | 1.3220 | 107.14 | 1.3228 |
| 82 | 135.03 | 2.3125 | 135.03 | 2.3134 |
| 83 | 306.67 | -2.4330 | 306.79 | -2.3123 |
| 84 | 360.50 | 0.5744 | 360.58 | 0.6524 |
| 85 | 447.73 | 1.6513 | 447.91 | 1.8328 |
| 86 | 564.58 | 0.4818 | 564.89 | 0.7905 |
| 87 | 439.26 | -0.1756 | 439.44 | -0.0040 |
| 88 | 280.66 | 1.2418 | 280.74 | 1.3173 |
| 89 | 374.21 | -0.4467 | 374.37 | -0.2891 |
| 90 | 392.64 | 2.5049 | 392.72 | 2.5780 |
| 91 | 203.25 | -2.6387 | 203.29 | -2.6038 |
| 92 | 231.10 | 3.2201 | 231.15 | 3.2696 |
| 93 | 273.31 | 2.4555 | 273.40 | 2.5503 |
| 94 | 136.95 | -10.4801 | 136.99 | -10.4365 |
| 95 | 176.44 | 0.9119 | 176.48 | 0.9464 |
| 96 | 265.51 | -3.5753 | 265.65 | -3.4380 |
| 97 | 91.76 | -2.0176 | 91.84 | -1.9399 |
| 98 | 165.29 | -0.9392 | 165.35 | -0.8796 |
| 99 | 169.58 | 4.4508 | 169.72 | 4.5872 |
| MD | -0.67 | -0.54 | ||
| MAD | 2.60 | 2.62 | ||
| RMSD | 4.51 | 4.51 | ||