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.
| PBE | PBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 10.15 | -7.9901 | 9.96 | -8.1791 |
| 2 | 52.54 | -30.6758 | 52.29 | -30.9299 |
| 3 | 28.31 | -13.8727 | 28.26 | -13.9165 |
| 4 | 28.31 | -13.8727 | 28.26 | -13.9165 |
| 5 | 9.80 | -8.1993 | 9.75 | -8.2476 |
| 6 | 9.80 | -8.1993 | 9.75 | -8.2476 |
| 7 | 18.74 | -11.6368 | 18.44 | -11.9448 |
| 8 | 41.35 | -15.6665 | 40.84 | -16.1798 |
| 9 | -9.32 | -11.5906 | -9.44 | -11.7144 |
| 10 | 79.76 | -26.4191 | 79.64 | -26.5441 |
| 11 | -5.39 | -12.8194 | -6.13 | -13.5638 |
| 12 | 41.48 | -18.6871 | 40.94 | -19.2282 |
| 13 | -10.59 | -10.2530 | -11.06 | -10.7242 |
| 14 | -10.59 | -10.2530 | -11.06 | -10.7242 |
| 15 | 6.16 | -7.2215 | 6.30 | -7.0774 |
| 16 | 6.16 | -7.2215 | 6.30 | -7.0774 |
| 17 | -4.79 | -7.8882 | -5.56 | -8.6638 |
| 18 | -4.79 | -7.8882 | -5.56 | -8.6638 |
| 19 | 6.70 | -6.9149 | 6.73 | -6.8809 |
| 20 | 6.70 | -6.9149 | 6.73 | -6.8809 |
| 21 | -21.92 | -9.3775 | -22.53 | -9.9946 |
| 22 | 12.11 | -8.0005 | 11.45 | -8.6629 |
| 23 | -1.46 | -4.3527 | -1.42 | -4.3121 |
| 24 | 21.73 | -7.8882 | 21.81 | -7.8129 |
| 25 | -13.80 | -11.0163 | -14.42 | -11.6412 |
| 26 | 7.31 | -10.0226 | 6.78 | -10.5547 |
| 27 | 1.82 | -9.1421 | 1.85 | -9.1121 |
| 28 | 43.60 | -3.5960 | 43.47 | -3.7314 |
| 29 | 5.21 | -9.4752 | 5.16 | -9.5261 |
| 30 | 9.01 | -1.7054 | 8.98 | -1.7445 |
| 31 | -1.75 | -4.9238 | -1.96 | -5.1254 |
| 32 | 24.42 | 1.7354 | 24.27 | 1.5876 |
| 33 | -0.13 | -1.8531 | -0.49 | -2.2130 |
| 34 | 40.27 | -1.4762 | 40.06 | -1.6866 |
| 35 | 1.61 | -5.2406 | 0.44 | -6.4086 |
| 36 | 29.69 | -3.2828 | 29.47 | -3.5026 |
| 37 | 45.64 | -2.5225 | 45.68 | -2.4839 |
| 38 | 30.67 | -2.4392 | 30.70 | -2.4094 |
| 39 | 0.55 | -5.1544 | 0.47 | -5.2333 |
| 40 | -1.15 | -9.8478 | -1.23 | -9.9273 |
| 41 | -5.99 | -11.0879 | -6.13 | -11.2309 |
| 42 | 13.50 | -7.7023 | 13.36 | -7.8432 |
| 43 | 4.00 | -8.0962 | 3.71 | -8.3888 |
| 44 | 9.33 | -5.9690 | 9.05 | -6.2502 |
| 45 | -5.22 | -11.9241 | -5.77 | -12.4676 |
| 46 | 8.93 | -10.6656 | 8.38 | -11.2185 |
| 47 | 3.75 | -5.8459 | 3.73 | -5.8689 |
| 48 | 3.75 | -5.8459 | 3.73 | -5.8689 |
| 49 | -11.67 | -14.8657 | -12.13 | -15.3299 |
| 50 | -0.86 | -13.5625 | -1.33 | -14.0321 |
| 51 | -5.55 | -7.2534 | -6.14 | -7.8436 |
| 52 | -1.92 | -9.8197 | -2.50 | -10.3991 |
| 53 | -8.59 | -11.9918 | -9.32 | -12.7206 |
| 54 | 10.84 | -9.0636 | 9.94 | -9.9598 |
| 55 | -12.33 | -14.1313 | -12.47 | -14.2719 |
| 56 | 24.62 | -8.7831 | 24.48 | -8.9235 |
| 57 | -0.02 | -13.7215 | -0.41 | -14.1147 |
| 58 | -0.43 | -8.5308 | -0.84 | -8.9353 |
| 59 | -1.66 | -4.7633 | -1.87 | -4.9720 |
| 60 | 18.37 | -4.8285 | 18.11 | -5.0851 |
| 61 | 3.64 | -7.0636 | 3.54 | -7.1590 |
| 62 | -1.28 | -14.3814 | -1.38 | -14.4770 |
| 63 | -1.09 | -4.5866 | -1.29 | -4.7923 |
| 64 | 9.53 | -7.7684 | 9.31 | -7.9886 |
| 65 | -10.11 | -19.9089 | -10.18 | -19.9770 |
| 66 | -6.88 | -17.2845 | -6.95 | -17.3531 |
| 67 | 0.75 | -7.2477 | 0.24 | -7.7639 |
| 68 | 10.75 | -11.6520 | 10.24 | -12.1601 |
| 69 | 3.00 | -4.5022 | 2.14 | -5.3638 |
| 70 | 7.72 | -10.5763 | 7.03 | -11.2717 |
| 71 | 1.54 | -8.8562 | 0.69 | -9.7064 |
| 72 | 10.17 | -7.2312 | 9.16 | -8.2433 |
| 73 | 4.48 | -10.0211 | 3.84 | -10.6575 |
| 74 | 7.83 | -9.9659 | 7.19 | -10.6062 |
| 75 | 31.20 | -7.1965 | 31.06 | -7.3439 |
| 76 | 31.20 | -7.1965 | 31.06 | -7.3439 |
| MD | -9.18 | -9.50 | ||
| MAD | 9.23 | 9.54 | ||
| RMSD | 10.51 | 10.80 | ||