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.
| OPBE | OPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 13.85 | -4.2863 | 12.57 | -5.5699 |
| 2 | 54.66 | -28.5584 | 52.57 | -30.6475 |
| 3 | 33.13 | -9.0524 | 32.75 | -9.4314 |
| 4 | 33.13 | -9.0524 | 32.75 | -9.4314 |
| 5 | 11.40 | -6.5996 | 11.22 | -6.7770 |
| 6 | 11.40 | -6.5996 | 11.22 | -6.7770 |
| 7 | 23.96 | -6.4158 | 23.23 | -7.1536 |
| 8 | 50.46 | -6.5561 | 47.75 | -9.2729 |
| 9 | -4.76 | -7.0348 | -5.31 | -7.5786 |
| 10 | 90.51 | -15.6666 | 89.94 | -16.2363 |
| 11 | 2.40 | -5.0324 | -0.39 | -7.8170 |
| 12 | 49.57 | -10.6038 | 48.73 | -11.4443 |
| 13 | -2.06 | -1.7154 | -5.12 | -4.7831 |
| 14 | -2.06 | -1.7154 | -5.12 | -4.7831 |
| 15 | 9.37 | -4.0122 | 9.06 | -4.3168 |
| 16 | 9.37 | -4.0122 | 9.06 | -4.3168 |
| 17 | 3.41 | 0.3103 | -0.92 | -4.0183 |
| 18 | 3.41 | 0.3103 | -0.92 | -4.0183 |
| 19 | 10.98 | -2.6327 | 9.74 | -3.8704 |
| 20 | 10.98 | -2.6327 | 9.74 | -3.8704 |
| 21 | -14.07 | -1.5296 | -17.60 | -5.0590 |
| 22 | 20.12 | 0.0067 | 15.98 | -4.1260 |
| 23 | 1.04 | -1.8513 | 0.58 | -2.3096 |
| 24 | 25.84 | -3.7764 | 24.52 | -5.1011 |
| 25 | -5.82 | -3.0437 | -9.88 | -7.0969 |
| 26 | 16.33 | -1.0005 | 12.93 | -4.4046 |
| 27 | 4.44 | -6.5164 | 3.13 | -7.8327 |
| 28 | 48.29 | 1.0921 | 46.45 | -0.7497 |
| 29 | 6.33 | -8.3623 | 5.60 | -9.0896 |
| 30 | 10.73 | 0.0074 | 10.23 | -0.4868 |
| 31 | -0.31 | -3.4835 | -1.40 | -4.5740 |
| 32 | 26.48 | 3.8001 | 26.05 | 3.3735 |
| 33 | 1.62 | -0.0961 | -0.73 | -2.4468 |
| 34 | 44.13 | 2.3766 | 42.82 | 1.0695 |
| 35 | 6.26 | -0.5926 | 1.07 | -5.7793 |
| 36 | 33.85 | 0.8770 | 33.49 | 0.5164 |
| 37 | 44.72 | -3.4375 | 45.23 | -2.9326 |
| 38 | 30.10 | -3.0128 | 30.56 | -2.5519 |
| 39 | 2.81 | -2.8885 | 1.90 | -3.8016 |
| 40 | 1.93 | -6.7728 | 1.00 | -7.6975 |
| 41 | -1.02 | -6.1204 | -2.35 | -7.4479 |
| 42 | 16.45 | -4.7546 | 15.17 | -6.0333 |
| 43 | 7.49 | -4.6136 | 5.43 | -6.6684 |
| 44 | 10.47 | -4.8275 | 8.72 | -6.5846 |
| 45 | -0.25 | -6.9507 | -2.52 | -9.2185 |
| 46 | 14.23 | -5.3710 | 11.71 | -7.8878 |
| 47 | 4.77 | -4.8273 | 4.31 | -5.2868 |
| 48 | 4.77 | -4.8273 | 4.31 | -5.2868 |
| 49 | -6.05 | -9.2540 | -8.62 | -11.8197 |
| 50 | 4.97 | -7.7344 | 2.28 | -10.4225 |
| 51 | -1.14 | -2.8350 | -4.15 | -5.8479 |
| 52 | 0.97 | -6.9332 | -1.76 | -9.6599 |
| 53 | -3.39 | -6.7899 | -5.92 | -9.3216 |
| 54 | 16.32 | -3.5848 | 12.67 | -7.2291 |
| 55 | -6.35 | -8.1537 | -7.38 | -9.1756 |
| 56 | 28.14 | -5.2641 | 27.12 | -6.2835 |
| 57 | 6.40 | -7.2959 | 4.64 | -9.0603 |
| 58 | 2.71 | -5.3869 | 0.65 | -7.4463 |
| 59 | -0.32 | -3.4211 | -1.45 | -4.5459 |
| 60 | 22.51 | -0.6917 | 20.73 | -2.4738 |
| 61 | 4.18 | -6.5162 | 3.16 | -7.5390 |
| 62 | 4.89 | -8.2113 | 3.86 | -9.2368 |
| 63 | 0.51 | -2.9900 | -0.96 | -4.4635 |
| 64 | 12.75 | -4.5502 | 11.01 | -6.2873 |
| 65 | -2.60 | -12.4026 | -3.47 | -13.2678 |
| 66 | -4.19 | -14.5919 | -5.07 | -15.4658 |
| 67 | 3.56 | -4.4395 | 0.87 | -7.1347 |
| 68 | 16.15 | -6.2484 | 13.68 | -8.7215 |
| 69 | 5.84 | -1.6647 | 2.09 | -5.4139 |
| 70 | 13.20 | -5.0991 | 10.54 | -7.7624 |
| 71 | 5.77 | -4.6294 | 2.62 | -7.7809 |
| 72 | 14.46 | -2.9438 | 10.31 | -7.0856 |
| 73 | 8.55 | -5.9510 | 5.71 | -8.7935 |
| 74 | 12.01 | -5.7909 | 9.04 | -8.7599 |
| 75 | 31.05 | -7.3529 | 29.38 | -9.0227 |
| 76 | 31.05 | -7.3529 | 29.38 | -9.0227 |
| MD | -5.00 | -6.80 | ||
| MAD | 5.23 | 6.93 | ||
| RMSD | 6.67 | 8.06 | ||