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 | -17.13 | -1.9313 | -16.78 | -1.5761 |
| 2 | -4.04 | -5.9383 | -3.63 | -5.5319 |
| 3 | 5.00 | -1.7957 | 5.28 | -1.5196 |
| 4 | -3.92 | -10.9204 | -3.19 | -10.1853 |
| 5 | -1.99 | -2.0865 | -1.47 | -1.5678 |
| 6 | -0.60 | -1.9990 | -0.11 | -1.5142 |
| 7 | -5.79 | -2.5894 | -5.42 | -2.2167 |
| 8 | -3.16 | -1.8598 | -2.83 | -1.5321 |
| 9 | -3.17 | -1.3655 | -2.84 | -1.0380 |
| 10 | -19.78 | -2.2816 | -19.53 | -2.0335 |
| 11 | -12.37 | -2.3685 | -12.10 | -2.1025 |
| 12 | -11.42 | -2.8182 | -11.26 | -2.6577 |
| 13 | -8.37 | -2.0716 | -8.05 | -1.7495 |
| 14 | -8.62 | -2.3234 | -8.29 | -1.9930 |
| 15 | -8.85 | -2.2513 | -8.50 | -1.8975 |
| 16 | -8.60 | -2.1992 | -8.26 | -1.8562 |
| 17 | -4.54 | -1.5383 | -4.15 | -1.1539 |
| 18 | -4.83 | -0.9296 | -4.72 | -0.8232 |
| 19 | -13.89 | -1.8916 | -13.68 | -1.6821 |
| 20 | 3.83 | -0.8736 | 4.08 | -0.6197 |
| 21 | -14.77 | -2.1715 | -14.44 | -1.8388 |
| 22 | -13.26 | -2.1619 | -13.02 | -1.9195 |
| 23 | -11.56 | -2.9586 | -11.26 | -2.6565 |
| 24 | -15.20 | -2.3954 | -14.69 | -1.8886 |
| 25 | -5.59 | -2.2905 | -5.20 | -1.9035 |
| 26 | -4.93 | -1.0299 | -4.60 | -0.6965 |
| 27 | -4.28 | -1.5835 | -4.04 | -1.3400 |
| 28 | -7.52 | -1.6157 | -7.19 | -1.2913 |
| 29 | -8.30 | -2.1048 | -7.85 | -1.6500 |
| 30 | -5.28 | -1.0834 | -5.15 | -0.9490 |
| 31 | -0.65 | -1.3526 | -0.50 | -1.1964 |
| 32 | -12.78 | -1.9835 | -12.55 | -1.7535 |
| 33 | -10.86 | -2.4559 | -10.57 | -2.1660 |
| 34 | 1.33 | -1.3720 | 1.54 | -1.1626 |
| 35 | -11.22 | -1.8222 | -11.06 | -1.6607 |
| 36 | -2.50 | -2.5036 | -2.04 | -2.0351 |
| 37 | -5.50 | -2.5996 | -5.09 | -2.1934 |
| 38 | -28.06 | -5.5576 | -27.70 | -5.1979 |
| 39 | -29.11 | -5.0074 | -28.58 | -4.4799 |
| 40 | -30.87 | -5.4748 | -30.33 | -4.9278 |
| 41 | -16.50 | -3.4003 | -16.34 | -3.2434 |
| 42 | -10.42 | -4.0229 | -9.48 | -3.0808 |
| 43 | -3.95 | -1.6460 | -3.38 | -1.0751 |
| MD | -2.57 | -2.22 | ||
| MAD | 2.57 | 2.22 | ||
| RMSD | 3.11 | 2.77 | ||