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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| PBE | PBE-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 10.15 | -7.9901 | 9.93 | -8.2111 |
| 2 | 52.54 | -30.6758 | 52.28 | -30.9418 |
| 3 | 28.31 | -13.8727 | 28.14 | -14.0437 |
| 4 | 28.31 | -13.8727 | 28.14 | -14.0437 |
| 5 | 9.80 | -8.1993 | 9.76 | -8.2393 |
| 6 | 9.80 | -8.1993 | 9.76 | -8.2393 |
| 7 | 18.74 | -11.6368 | 18.25 | -12.1298 |
| 8 | 41.35 | -15.6665 | 40.77 | -16.2525 |
| 9 | -9.32 | -11.5906 | -9.40 | -11.6666 |
| 10 | 79.76 | -26.4191 | 79.68 | -26.4961 |
| 11 | -5.39 | -12.8194 | -6.31 | -13.7424 |
| 12 | 41.48 | -18.6871 | 40.65 | -19.5191 |
| 13 | -10.59 | -10.2530 | -11.25 | -10.9080 |
| 14 | -10.59 | -10.2530 | -11.25 | -10.9080 |
| 15 | 6.16 | -7.2215 | 6.37 | -7.0085 |
| 16 | 6.16 | -7.2215 | 6.37 | -7.0085 |
| 17 | -4.79 | -7.8882 | -5.87 | -8.9722 |
| 18 | -4.79 | -7.8882 | -5.87 | -8.9722 |
| 19 | 6.70 | -6.9149 | 6.59 | -7.0219 |
| 20 | 6.70 | -6.9149 | 6.59 | -7.0219 |
| 21 | -21.92 | -9.3775 | -22.74 | -10.1985 |
| 22 | 12.11 | -8.0005 | 11.23 | -8.8835 |
| 23 | -1.46 | -4.3527 | -1.39 | -4.2787 |
| 24 | 21.73 | -7.8882 | 21.76 | -7.8572 |
| 25 | -13.80 | -11.0163 | -14.91 | -12.1333 |
| 26 | 7.31 | -10.0226 | 6.51 | -10.8196 |
| 27 | 1.82 | -9.1421 | 1.47 | -9.4891 |
| 28 | 43.60 | -3.5960 | 43.27 | -3.9320 |
| 29 | 5.21 | -9.4752 | 5.11 | -9.5782 |
| 30 | 9.01 | -1.7054 | 8.94 | -1.7844 |
| 31 | -1.75 | -4.9238 | -1.94 | -5.1108 |
| 32 | 24.42 | 1.7354 | 24.28 | 1.6024 |
| 33 | -0.13 | -1.8531 | -0.82 | -2.5351 |
| 34 | 40.27 | -1.4762 | 39.97 | -1.7802 |
| 35 | 1.61 | -5.2406 | -0.42 | -7.2686 |
| 36 | 29.69 | -3.2828 | 29.22 | -3.7518 |
| 37 | 45.64 | -2.5225 | 45.75 | -2.4105 |
| 38 | 30.67 | -2.4392 | 30.74 | -2.3672 |
| 39 | 0.55 | -5.1544 | 0.47 | -5.2344 |
| 40 | -1.15 | -9.8478 | -1.23 | -9.9278 |
| 41 | -5.99 | -11.0879 | -6.27 | -11.3709 |
| 42 | 13.50 | -7.7023 | 13.23 | -7.9703 |
| 43 | 4.00 | -8.0962 | 3.27 | -8.8332 |
| 44 | 9.33 | -5.9690 | 8.68 | -6.6170 |
| 45 | -5.22 | -11.9241 | -6.02 | -12.7161 |
| 46 | 8.93 | -10.6656 | 8.07 | -11.5316 |
| 47 | 3.75 | -5.8459 | 3.64 | -5.9639 |
| 48 | 3.75 | -5.8459 | 3.64 | -5.9639 |
| 49 | -11.67 | -14.8657 | -12.45 | -15.6527 |
| 50 | -0.86 | -13.5625 | -1.70 | -14.3985 |
| 51 | -5.55 | -7.2534 | -6.54 | -8.2414 |
| 52 | -1.92 | -9.8197 | -2.82 | -10.7187 |
| 53 | -8.59 | -11.9918 | -9.48 | -12.8778 |
| 54 | 10.84 | -9.0636 | 9.53 | -10.3746 |
| 55 | -12.33 | -14.1313 | -12.49 | -14.2873 |
| 56 | 24.62 | -8.7831 | 24.46 | -8.9391 |
| 57 | -0.02 | -13.7215 | -0.60 | -14.2955 |
| 58 | -0.43 | -8.5308 | -1.09 | -9.1938 |
| 59 | -1.66 | -4.7633 | -1.98 | -5.0813 |
| 60 | 18.37 | -4.8285 | 17.63 | -5.5735 |
| 61 | 3.64 | -7.0636 | 3.56 | -7.1376 |
| 62 | -1.28 | -14.3814 | -1.36 | -14.4554 |
| 63 | -1.09 | -4.5866 | -1.32 | -4.8246 |
| 64 | 9.53 | -7.7684 | 9.13 | -8.1674 |
| 65 | -10.11 | -19.9089 | -10.16 | -19.9599 |
| 66 | -6.88 | -17.2845 | -6.94 | -17.3355 |
| 67 | 0.75 | -7.2477 | -0.34 | -8.3397 |
| 68 | 10.75 | -11.6520 | 9.72 | -12.6820 |
| 69 | 3.00 | -4.5022 | 1.51 | -5.9912 |
| 70 | 7.72 | -10.5763 | 6.65 | -11.6523 |
| 71 | 1.54 | -8.8562 | 0.19 | -10.2142 |
| 72 | 10.17 | -7.2312 | 8.43 | -8.9652 |
| 73 | 4.48 | -10.0211 | 3.26 | -11.2401 |
| 74 | 7.83 | -9.9659 | 6.59 | -11.2099 |
| 75 | 31.20 | -7.1965 | 30.50 | -7.8985 |
| 76 | 31.20 | -7.1965 | 30.50 | -7.8985 |
| MD | -9.18 | -9.71 | ||
| MAD | 9.23 | 9.75 | ||
| RMSD | 10.51 | 10.99 | ||
| max | 1.74 | 1.60 | ||
| min | -30.68 | -30.94 | ||