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.
| revPBE0 | revPBE0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 15.39 | -2.7486 | 14.85 | -3.2876 |
| 2 | 74.00 | -9.2211 | 73.23 | -9.9925 |
| 3 | 36.73 | -5.4494 | 36.56 | -5.6159 |
| 4 | 36.73 | -5.4494 | 36.56 | -5.6159 |
| 5 | 14.79 | -3.2070 | 14.70 | -3.2993 |
| 6 | 14.79 | -3.2070 | 14.70 | -3.2993 |
| 7 | 26.83 | -3.5499 | 26.17 | -4.2148 |
| 8 | 53.30 | -3.7229 | 51.93 | -5.0896 |
| 9 | -2.83 | -5.0987 | -3.03 | -5.3044 |
| 10 | 101.32 | -4.8634 | 101.11 | -5.0743 |
| 11 | 3.86 | -3.5684 | 2.29 | -5.1364 |
| 12 | 54.98 | -5.1864 | 54.11 | -6.0597 |
| 13 | -2.36 | -2.0157 | -3.76 | -3.4208 |
| 14 | -2.36 | -2.0157 | -3.76 | -3.4208 |
| 15 | 11.46 | -1.9199 | 11.65 | -1.7250 |
| 16 | 11.46 | -1.9199 | 11.65 | -1.7250 |
| 17 | 1.85 | -1.2544 | -0.24 | -3.3381 |
| 18 | 1.85 | -1.2544 | -0.24 | -3.3381 |
| 19 | 11.31 | -2.3046 | 11.06 | -2.5469 |
| 20 | 11.31 | -2.3046 | 11.06 | -2.5469 |
| 21 | -15.36 | -2.8210 | -17.10 | -4.5650 |
| 22 | 21.16 | 1.0487 | 19.29 | -0.8236 |
| 23 | 1.23 | -1.6578 | 1.20 | -1.6875 |
| 24 | 29.11 | -0.5128 | 28.93 | -0.6856 |
| 25 | -5.54 | -2.7590 | -7.40 | -4.6237 |
| 26 | 16.46 | -0.8676 | 14.90 | -2.4324 |
| 27 | 7.71 | -3.2472 | 7.40 | -3.5645 |
| 28 | 48.79 | 1.5925 | 48.04 | 0.8394 |
| 29 | 9.71 | -4.9787 | 9.51 | -5.1806 |
| 30 | 11.63 | 0.9132 | 11.48 | 0.7604 |
| 31 | 1.18 | -1.9939 | 0.62 | -2.5480 |
| 32 | 25.07 | 2.3879 | 24.71 | 2.0296 |
| 33 | 1.48 | -0.2433 | 0.45 | -1.2706 |
| 34 | 44.67 | 2.9185 | 44.06 | 2.3111 |
| 35 | 6.43 | -0.4243 | 3.61 | -3.2402 |
| 36 | 33.52 | 0.5521 | 33.09 | 0.1248 |
| 37 | 46.39 | -1.7674 | 46.54 | -1.6158 |
| 38 | 32.63 | -0.4834 | 32.74 | -0.3682 |
| 39 | 3.11 | -2.5895 | 2.84 | -2.8582 |
| 40 | 5.04 | -3.6573 | 4.77 | -3.9283 |
| 41 | 3.34 | -1.7610 | 2.83 | -2.2706 |
| 42 | 16.93 | -4.2666 | 16.43 | -4.7667 |
| 43 | 9.58 | -2.5169 | 8.73 | -3.3709 |
| 44 | 12.13 | -3.1715 | 11.33 | -3.9722 |
| 45 | 4.99 | -1.7107 | 3.84 | -2.8576 |
| 46 | 16.04 | -3.5618 | 14.85 | -4.7524 |
| 47 | 6.59 | -3.0123 | 6.48 | -3.1155 |
| 48 | 6.59 | -3.0123 | 6.48 | -3.1155 |
| 49 | 1.17 | -2.0342 | -0.09 | -3.2895 |
| 50 | 10.16 | -2.5442 | 8.88 | -3.8243 |
| 51 | 0.16 | -1.5402 | -1.21 | -2.9086 |
| 52 | 4.64 | -3.2626 | 3.32 | -4.5801 |
| 53 | 2.21 | -1.1927 | 0.84 | -2.5628 |
| 54 | 17.69 | -2.2130 | 15.77 | -4.1253 |
| 55 | -1.67 | -3.4746 | -2.12 | -3.9207 |
| 56 | 26.98 | -6.4170 | 26.54 | -6.8625 |
| 57 | 10.74 | -2.9564 | 9.90 | -3.7967 |
| 58 | 6.27 | -1.8319 | 5.38 | -2.7248 |
| 59 | 1.19 | -1.9065 | 0.70 | -2.4019 |
| 60 | 23.29 | 0.0895 | 22.59 | -0.6089 |
| 61 | 7.31 | -3.3929 | 6.97 | -3.7320 |
| 62 | 9.24 | -3.8629 | 8.90 | -4.2025 |
| 63 | 1.92 | -1.5812 | 1.32 | -2.1819 |
| 64 | 15.42 | -1.8829 | 14.75 | -2.5476 |
| 65 | 5.72 | -4.0830 | 5.49 | -4.3123 |
| 66 | 5.72 | -4.6808 | 5.49 | -4.9119 |
| 67 | 7.37 | -0.6289 | 6.12 | -1.8818 |
| 68 | 19.16 | -3.2397 | 17.95 | -4.4543 |
| 69 | 9.28 | 1.7759 | 7.31 | -0.1898 |
| 70 | 16.63 | -1.6656 | 15.21 | -3.0945 |
| 71 | 10.33 | -0.0718 | 8.63 | -1.7749 |
| 72 | 16.82 | -0.5821 | 14.60 | -2.8027 |
| 73 | 12.78 | -1.7172 | 11.34 | -3.1555 |
| 74 | 14.84 | -2.9583 | 13.38 | -4.4155 |
| 75 | 37.28 | -1.1208 | 36.90 | -1.4995 |
| 76 | 37.28 | -1.1208 | 36.90 | -1.4995 |
| MD | -2.26 | -3.08 | ||
| MAD | 2.56 | 3.24 | ||
| RMSD | 3.02 | 3.64 | ||