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.
| mPWLYP | mPWLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 605.44 | -1.5844 | 606.27 | -0.7464 |
| 2 | 414.78 | 3.8084 | 415.18 | 4.2113 |
| 3 | 474.04 | 3.0659 | 474.32 | 3.3455 |
| 4 | 710.09 | -2.9861 | 710.89 | -2.1902 |
| 5 | 356.74 | 12.9854 | 356.81 | 13.0637 |
| 6 | 527.19 | 25.1550 | 527.50 | 25.4649 |
| 7 | 492.33 | 10.0463 | 492.69 | 10.4122 |
| 8 | 484.13 | 9.4978 | 484.46 | 9.8350 |
| 9 | 587.47 | 5.1698 | 588.03 | 5.7260 |
| 10 | 267.74 | 8.9599 | 267.79 | 9.0079 |
| 11 | 246.35 | 21.4917 | 246.37 | 21.5094 |
| 12 | 313.78 | 17.2528 | 313.87 | 17.3401 |
| 13 | 452.48 | 14.1977 | 452.83 | 14.5518 |
| 14 | 167.09 | 32.3701 | 167.22 | 32.4984 |
| 15 | 196.02 | 43.6453 | 196.30 | 43.9319 |
| 16 | 426.66 | -4.3063 | 427.04 | -3.9332 |
| 17 | 524.52 | -11.3732 | 525.78 | -10.1148 |
| 18 | 289.07 | -1.5143 | 289.11 | -1.4749 |
| 19 | 270.55 | 9.9273 | 270.66 | 10.0429 |
| 20 | 357.76 | 10.8187 | 358.10 | 11.1628 |
| 21 | 347.24 | 11.4899 | 347.36 | 11.6060 |
| 22 | 288.36 | 7.5833 | 288.55 | 7.7691 |
| 23 | 217.20 | 8.4169 | 217.37 | 8.5855 |
| 24 | 172.83 | 4.4657 | 173.09 | 4.7329 |
| 25 | 239.92 | 5.5692 | 240.55 | 6.2034 |
| 26 | 223.68 | -1.5945 | 224.08 | -1.1910 |
| 27 | 180.55 | 3.1879 | 180.69 | 3.3328 |
| 28 | 293.49 | -19.1599 | 294.71 | -17.9388 |
| 29 | 296.18 | 10.7336 | 296.42 | 10.9683 |
| 30 | 147.62 | 19.4953 | 147.74 | 19.6230 |
| 31 | 152.65 | 26.2638 | 152.92 | 26.5314 |
| 32 | 110.90 | 9.4377 | 111.04 | 9.5830 |
| 33 | 108.76 | -0.7304 | 108.76 | -0.7304 |
| 34 | 110.38 | 3.1744 | 110.38 | 3.1746 |
| 35 | 141.64 | 0.0006 | 141.64 | 0.0008 |
| 36 | 234.09 | 1.1218 | 234.10 | 1.1250 |
| 37 | 86.11 | 1.8920 | 86.11 | 1.8922 |
| 38 | 191.25 | 0.5106 | 191.28 | 0.5352 |
| 39 | 309.04 | 1.1711 | 309.09 | 1.2178 |
| 40 | 419.62 | -0.8004 | 419.68 | -0.7371 |
| 41 | 269.18 | 3.0224 | 269.25 | 3.0880 |
| 42 | 408.78 | 3.2603 | 408.92 | 3.4010 |
| 43 | 304.05 | 6.0269 | 304.06 | 6.0422 |
| 44 | 137.13 | -9.8945 | 137.13 | -9.8943 |
| 45 | 242.53 | 14.0515 | 242.53 | 14.0516 |
| 46 | 264.37 | 4.6436 | 264.37 | 4.6439 |
| 47 | 193.70 | 12.3498 | 193.70 | 12.3501 |
| 48 | 168.59 | 15.8375 | 168.59 | 15.8379 |
| 49 | 137.42 | 16.5955 | 137.42 | 16.5959 |
| 50 | 68.87 | 15.7865 | 68.87 | 15.7882 |
| 51 | 50.39 | 11.3528 | 50.40 | 11.3551 |
| 52 | 244.25 | 1.9794 | 244.35 | 2.0784 |
| 53 | 88.38 | 0.6515 | 88.38 | 0.6523 |
| 54 | 182.02 | -1.8868 | 182.04 | -1.8653 |
| 55 | 105.09 | -2.4119 | 105.09 | -2.4109 |
| 56 | 136.85 | 10.3818 | 136.85 | 10.3828 |
| 57 | 76.44 | 10.9871 | 76.44 | 10.9897 |
| 58 | 68.66 | 5.8630 | 68.67 | 5.8662 |
| 59 | 123.46 | 5.8688 | 123.46 | 5.8714 |
| 60 | 109.32 | 5.0730 | 109.33 | 5.0772 |
| 61 | 59.76 | 0.0091 | 59.77 | 0.0203 |
| 62 | 6.79 | 4.1192 | 6.97 | 4.2962 |
| 63 | 68.41 | 0.9459 | 68.41 | 0.9470 |
| 64 | 83.48 | -1.5062 | 83.48 | -1.5056 |
| 65 | 282.29 | 1.0014 | 282.39 | 1.1001 |
| 66 | 110.67 | 5.4279 | 110.67 | 5.4285 |
| 67 | 185.14 | 2.6239 | 185.14 | 2.6244 |
| 68 | 90.10 | 6.9986 | 90.10 | 6.9988 |
| 69 | 190.92 | 8.3264 | 190.92 | 8.3312 |
| 70 | 323.56 | 10.1428 | 323.62 | 10.2014 |
| 71 | 170.04 | 11.3860 | 170.09 | 11.4418 |
| 72 | 72.35 | -1.2232 | 72.35 | -1.2207 |
| 73 | 209.33 | -3.8370 | 209.51 | -3.6554 |
| 74 | 163.63 | -0.1500 | 163.63 | -0.1475 |
| 75 | 118.03 | -4.5899 | 118.05 | -4.5746 |
| 76 | 74.72 | 0.8048 | 74.73 | 0.8056 |
| 77 | 319.82 | -5.1346 | 320.24 | -4.7130 |
| 78 | 197.70 | 4.6509 | 197.70 | 4.6524 |
| 79 | 146.70 | 3.9875 | 146.70 | 3.9897 |
| 80 | 173.96 | 1.7430 | 173.96 | 1.7447 |
| 81 | 120.41 | 14.5851 | 120.41 | 14.5858 |
| 82 | 141.03 | 8.3149 | 141.04 | 8.3158 |
| 83 | 317.11 | 8.0051 | 317.24 | 8.1447 |
| 84 | 364.78 | 4.8470 | 364.86 | 4.9277 |
| 85 | 450.82 | 4.7427 | 451.05 | 4.9650 |
| 86 | 565.50 | 1.3976 | 565.87 | 1.7722 |
| 87 | 449.00 | 9.5593 | 449.20 | 9.7570 |
| 88 | 290.07 | 10.6474 | 290.15 | 10.7253 |
| 89 | 381.40 | 6.7426 | 381.57 | 6.9054 |
| 90 | 404.27 | 14.1279 | 404.34 | 14.2033 |
| 91 | 220.54 | 14.6511 | 220.58 | 14.6870 |
| 92 | 258.77 | 30.8894 | 258.82 | 30.9404 |
| 93 | 301.40 | 30.5503 | 301.50 | 30.6480 |
| 94 | 174.01 | 26.5796 | 174.05 | 26.6245 |
| 95 | 191.03 | 15.5030 | 191.07 | 15.5385 |
| 96 | 279.25 | 10.1635 | 279.40 | 10.3081 |
| 97 | 117.47 | 23.6888 | 117.55 | 23.7691 |
| 98 | 171.00 | 4.7712 | 171.06 | 4.8323 |
| 99 | 167.64 | 2.5092 | 167.78 | 2.6499 |
| MD | 7.24 | 7.38 | ||
| MAD | 8.75 | 8.78 | ||
| RMSD | 12.00 | 12.05 | ||