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.
| TPSS | TPSS-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 8.14 | -9.9970 | 7.85 | -10.2894 |
| 2 | 60.33 | -22.8939 | 59.93 | -23.2875 |
| 3 | 27.85 | -14.3335 | 27.78 | -14.4022 |
| 4 | 27.85 | -14.3335 | 27.78 | -14.4022 |
| 5 | 7.64 | -10.3607 | 7.57 | -10.4292 |
| 6 | 7.64 | -10.3607 | 7.57 | -10.4292 |
| 7 | 17.52 | -12.8577 | 17.08 | -13.3002 |
| 8 | 42.62 | -14.3952 | 41.86 | -15.1573 |
| 9 | -10.40 | -12.6703 | -10.56 | -12.8300 |
| 10 | 82.58 | -23.5953 | 82.42 | -23.7571 |
| 11 | -4.00 | -11.4267 | -5.07 | -12.5024 |
| 12 | 42.98 | -17.1922 | 42.22 | -17.9515 |
| 13 | -10.86 | -10.5167 | -11.57 | -11.2305 |
| 14 | -10.86 | -10.5167 | -11.57 | -11.2305 |
| 15 | 5.29 | -8.0857 | 5.53 | -7.8529 |
| 16 | 5.29 | -8.0857 | 5.53 | -7.8529 |
| 17 | -5.81 | -8.9130 | -6.98 | -10.0791 |
| 18 | -5.81 | -8.9130 | -6.98 | -10.0791 |
| 19 | 5.19 | -8.4204 | 5.25 | -8.3637 |
| 20 | 5.19 | -8.4204 | 5.25 | -8.3637 |
| 21 | -23.22 | -10.6832 | -24.16 | -11.6153 |
| 22 | 13.81 | -6.2972 | 12.81 | -7.2993 |
| 23 | -3.18 | -6.0724 | -3.11 | -6.0037 |
| 24 | 22.90 | -6.7173 | 23.03 | -6.5910 |
| 25 | -13.59 | -10.8132 | -14.54 | -11.7551 |
| 26 | 6.33 | -10.9989 | 5.53 | -11.7975 |
| 27 | 1.39 | -9.5652 | 1.41 | -9.5507 |
| 28 | 40.92 | -6.2803 | 40.67 | -6.5252 |
| 29 | 2.90 | -11.7941 | 2.82 | -11.8734 |
| 30 | 8.35 | -2.3657 | 8.29 | -2.4266 |
| 31 | -5.06 | -8.2318 | -5.38 | -8.5474 |
| 32 | 23.48 | 0.8003 | 23.25 | 0.5684 |
| 33 | -4.24 | -5.9588 | -4.77 | -6.4859 |
| 34 | 39.97 | -1.7786 | 39.67 | -2.0764 |
| 35 | 3.35 | -3.4988 | 1.65 | -5.1994 |
| 36 | 27.82 | -5.1521 | 27.52 | -5.4514 |
| 37 | 47.48 | -0.6825 | 47.54 | -0.6221 |
| 38 | 32.17 | -0.9417 | 32.21 | -0.8953 |
| 39 | -4.47 | -10.1670 | -4.59 | -10.2896 |
| 40 | 1.76 | -6.9448 | 1.63 | -7.0684 |
| 41 | -1.43 | -6.5309 | -1.65 | -6.7543 |
| 42 | 7.20 | -14.0005 | 6.98 | -14.2206 |
| 43 | 7.35 | -4.7502 | 6.90 | -5.2024 |
| 44 | 5.28 | -10.0176 | 4.85 | -10.4519 |
| 45 | -0.77 | -7.4652 | -1.54 | -8.2434 |
| 46 | 9.93 | -9.6674 | 9.14 | -10.4602 |
| 47 | 0.68 | -8.9185 | 0.65 | -8.9544 |
| 48 | 0.68 | -8.9185 | 0.65 | -8.9544 |
| 49 | -7.29 | -10.4866 | -8.00 | -11.2030 |
| 50 | 2.45 | -10.2473 | 1.73 | -10.9721 |
| 51 | -3.32 | -5.0229 | -4.21 | -5.9147 |
| 52 | 0.83 | -7.0682 | -0.04 | -7.9431 |
| 53 | -3.94 | -7.3378 | -4.94 | -8.3424 |
| 54 | 11.38 | -8.5212 | 10.12 | -9.7840 |
| 55 | -8.27 | -10.0741 | -8.49 | -10.2933 |
| 56 | 17.36 | -16.0422 | 17.14 | -16.2612 |
| 57 | 5.46 | -8.2387 | 4.89 | -8.8112 |
| 58 | 0.99 | -7.1060 | 0.40 | -7.6962 |
| 59 | -4.77 | -7.8702 | -5.07 | -8.1697 |
| 60 | 20.31 | -2.8852 | 19.94 | -3.2593 |
| 61 | -1.63 | -12.3314 | -1.78 | -12.4800 |
| 62 | 4.90 | -8.1966 | 4.75 | -8.3455 |
| 63 | -4.44 | -7.9376 | -4.75 | -8.2527 |
| 64 | 12.96 | -4.3382 | 12.62 | -4.6760 |
| 65 | -3.05 | -12.8537 | -3.16 | -12.9594 |
| 66 | -3.37 | -13.7663 | -3.47 | -13.8728 |
| 67 | 2.90 | -5.1046 | 2.13 | -5.8686 |
| 68 | 16.25 | -6.1533 | 15.50 | -6.9045 |
| 69 | 4.93 | -2.5685 | 3.69 | -3.8146 |
| 70 | 13.66 | -4.6360 | 12.67 | -5.6256 |
| 71 | 6.36 | -4.0441 | 5.17 | -5.2326 |
| 72 | 11.93 | -5.4668 | 10.49 | -6.9052 |
| 73 | 9.00 | -5.4969 | 8.08 | -6.4194 |
| 74 | 9.96 | -7.8384 | 9.03 | -8.7670 |
| 75 | 34.73 | -3.6719 | 34.51 | -3.8854 |
| 76 | 34.73 | -3.6719 | 34.51 | -3.8854 |
| MD | -8.55 | -9.01 | ||
| MAD | 8.57 | 9.03 | ||
| RMSD | 9.61 | 10.01 | ||