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 | 15.98 | -2.1574 | 15.78 | -2.3591 |
| 2 | 76.76 | -6.4600 | 76.47 | -6.7454 |
| 3 | 38.26 | -3.9188 | 38.21 | -3.9728 |
| 4 | 38.26 | -3.9188 | 38.21 | -3.9728 |
| 5 | 15.25 | -2.7464 | 15.21 | -2.7858 |
| 6 | 15.25 | -2.7464 | 15.21 | -2.7858 |
| 7 | 29.40 | -0.9796 | 29.08 | -1.3027 |
| 8 | 54.37 | -2.6485 | 53.79 | -3.2344 |
| 9 | -2.29 | -4.5552 | -2.40 | -4.6674 |
| 10 | 105.79 | -0.3861 | 105.68 | -0.5000 |
| 11 | 5.37 | -2.0617 | 4.58 | -2.8517 |
| 12 | 58.84 | -1.3341 | 58.31 | -1.8639 |
| 13 | -1.71 | -1.3704 | -2.29 | -1.9467 |
| 14 | -1.71 | -1.3704 | -2.29 | -1.9467 |
| 15 | 13.18 | -0.2041 | 13.31 | -0.0705 |
| 16 | 13.18 | -0.2041 | 13.31 | -0.0705 |
| 17 | 2.35 | -0.7509 | 1.42 | -1.6798 |
| 18 | 2.35 | -0.7509 | 1.42 | -1.6798 |
| 19 | 12.76 | -0.8466 | 12.74 | -0.8719 |
| 20 | 12.76 | -0.8466 | 12.74 | -0.8719 |
| 21 | -15.27 | -2.7313 | -16.02 | -3.4756 |
| 22 | 22.54 | 2.4296 | 21.73 | 1.6247 |
| 23 | 2.19 | -0.7041 | 2.21 | -0.6830 |
| 24 | 31.50 | 1.8793 | 31.51 | 1.8948 |
| 25 | -4.86 | -2.0848 | -5.60 | -2.8233 |
| 26 | 17.79 | 0.4590 | 17.14 | -0.1863 |
| 27 | 9.68 | -1.2847 | 9.65 | -1.3101 |
| 28 | 51.88 | 4.6750 | 51.64 | 4.4369 |
| 29 | 10.05 | -4.6371 | 9.99 | -4.7017 |
| 30 | 12.84 | 2.1171 | 12.79 | 2.0676 |
| 31 | 1.10 | -2.0711 | 0.87 | -2.3037 |
| 32 | 25.62 | 2.9423 | 25.46 | 2.7787 |
| 33 | 0.94 | -0.7833 | 0.54 | -1.1783 |
| 34 | 45.98 | 4.2341 | 45.74 | 3.9910 |
| 35 | 5.04 | -1.8078 | 3.83 | -3.0193 |
| 36 | 36.43 | 3.4564 | 36.20 | 3.2251 |
| 37 | 46.69 | -1.4706 | 46.74 | -1.4216 |
| 38 | 33.66 | 0.5542 | 33.70 | 0.5923 |
| 39 | 3.97 | -1.7255 | 3.87 | -1.8273 |
| 40 | 4.02 | -4.6796 | 3.92 | -4.7822 |
| 41 | 3.06 | -2.0398 | 2.88 | -2.2182 |
| 42 | 18.59 | -2.6066 | 18.42 | -2.7824 |
| 43 | 8.40 | -3.6969 | 8.10 | -3.9977 |
| 44 | 13.09 | -2.2051 | 12.81 | -2.4915 |
| 45 | 5.36 | -1.3384 | 4.85 | -1.8546 |
| 46 | 16.20 | -3.3970 | 15.68 | -3.9250 |
| 47 | 6.62 | -2.9805 | 6.59 | -3.0094 |
| 48 | 6.62 | -2.9805 | 6.59 | -3.0094 |
| 49 | 2.53 | -0.6682 | 2.03 | -1.1701 |
| 50 | 11.06 | -1.6392 | 10.55 | -2.1478 |
| 51 | -0.51 | -2.2108 | -1.12 | -2.8193 |
| 52 | 4.23 | -3.6730 | 3.63 | -4.2679 |
| 53 | 2.67 | -0.7319 | 1.97 | -1.4257 |
| 54 | 17.82 | -2.0758 | 16.94 | -2.9634 |
| 55 | -1.11 | -2.9072 | -1.28 | -3.0841 |
| 56 | 28.81 | -4.5899 | 28.63 | -4.7667 |
| 57 | 11.63 | -2.0711 | 11.26 | -2.4418 |
| 58 | 6.15 | -1.9474 | 5.77 | -2.3323 |
| 59 | 1.42 | -1.6767 | 1.22 | -1.8758 |
| 60 | 21.50 | -1.6989 | 21.24 | -1.9578 |
| 61 | 8.54 | -2.1571 | 8.42 | -2.2792 |
| 62 | 9.33 | -3.7726 | 9.21 | -3.8949 |
| 63 | 2.21 | -1.2909 | 1.98 | -1.5231 |
| 64 | 13.75 | -3.5527 | 13.50 | -3.8033 |
| 65 | 7.53 | -2.2723 | 7.44 | -2.3605 |
| 66 | 6.79 | -3.6108 | 6.70 | -3.6996 |
| 67 | 7.11 | -0.8875 | 6.60 | -1.4000 |
| 68 | 19.34 | -3.0640 | 18.83 | -3.5662 |
| 69 | 8.88 | 1.3817 | 8.02 | 0.5235 |
| 70 | 16.79 | -1.5095 | 16.12 | -2.1754 |
| 71 | 10.09 | -0.3111 | 9.27 | -1.1293 |
| 72 | 16.72 | -0.6840 | 15.71 | -1.6892 |
| 73 | 12.55 | -1.9547 | 11.93 | -2.5747 |
| 74 | 14.86 | -2.9423 | 14.23 | -3.5674 |
| 75 | 37.97 | -0.4313 | 37.88 | -0.5218 |
| 76 | 37.97 | -0.4313 | 37.88 | -0.5218 |
| MD | -1.53 | -1.87 | ||
| MAD | 2.16 | 2.42 | ||
| RMSD | 2.53 | 2.76 | ||