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.
| TPSS0 | TPSS0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -16.09 | -0.8922 | -15.80 | -0.5966 |
| 2 | -1.20 | -3.1043 | -0.83 | -2.7301 |
| 3 | 6.09 | -0.7069 | 6.35 | -0.4464 |
| 4 | -2.32 | -9.3200 | -1.60 | -8.5952 |
| 5 | -1.07 | -1.1745 | -0.61 | -0.7129 |
| 6 | 0.27 | -1.1292 | 0.68 | -0.7158 |
| 7 | -4.27 | -1.0671 | -3.90 | -0.6986 |
| 8 | -2.31 | -1.0146 | -2.03 | -0.7262 |
| 9 | -2.76 | -0.9643 | -2.46 | -0.6642 |
| 10 | -19.12 | -1.6159 | -18.90 | -1.4004 |
| 11 | -11.50 | -1.5029 | -11.27 | -1.2742 |
| 12 | -10.12 | -1.5151 | -9.99 | -1.3864 |
| 13 | -7.40 | -1.0979 | -7.13 | -0.8305 |
| 14 | -7.48 | -1.1770 | -7.21 | -0.9062 |
| 15 | -7.75 | -1.1484 | -7.44 | -0.8405 |
| 16 | -7.61 | -1.2094 | -7.31 | -0.9123 |
| 17 | -3.95 | -0.9509 | -3.58 | -0.5758 |
| 18 | -4.31 | -0.4106 | -4.21 | -0.3092 |
| 19 | -12.91 | -0.9072 | -12.72 | -0.7162 |
| 20 | 3.94 | -0.7567 | 4.18 | -0.5157 |
| 21 | -13.54 | -0.9443 | -13.23 | -0.6334 |
| 22 | -11.74 | -0.6417 | -11.54 | -0.4356 |
| 23 | -9.72 | -1.1208 | -9.44 | -0.8447 |
| 24 | -13.79 | -0.9907 | -13.31 | -0.5141 |
| 25 | -4.51 | -1.2118 | -4.18 | -0.8832 |
| 26 | -4.37 | -0.4682 | -4.04 | -0.1371 |
| 27 | -3.78 | -1.0803 | -3.53 | -0.8324 |
| 28 | -6.60 | -0.6987 | -6.29 | -0.3888 |
| 29 | -7.10 | -0.8999 | -6.68 | -0.4837 |
| 30 | -5.00 | -0.8033 | -4.87 | -0.6715 |
| 31 | -0.24 | -0.9378 | -0.13 | -0.8330 |
| 32 | -11.63 | -0.8269 | -11.43 | -0.6257 |
| 33 | -9.40 | -0.9966 | -9.17 | -0.7742 |
| 34 | 1.66 | -1.0385 | 1.84 | -0.8583 |
| 35 | -10.26 | -0.8624 | -10.12 | -0.7235 |
| 36 | -1.22 | -1.2172 | -0.83 | -0.8259 |
| 37 | -4.39 | -1.4857 | -4.02 | -1.1202 |
| 38 | -25.73 | -3.2274 | -25.41 | -2.9057 |
| 39 | -26.86 | -2.7589 | -26.40 | -2.2969 |
| 40 | -28.59 | -3.1885 | -28.10 | -2.6995 |
| 41 | -15.05 | -1.9530 | -14.92 | -1.8215 |
| 42 | -9.36 | -2.9553 | -8.43 | -2.0318 |
| 43 | -3.35 | -1.0516 | -2.80 | -0.5027 |
| MD | -1.47 | -1.15 | ||
| MAD | 1.47 | 1.15 | ||
| RMSD | 2.03 | 1.75 | ||