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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| TPSS | TPSS-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -17.13 | -1.9313 | -16.66 | -1.4563 |
| 2 | -4.04 | -5.9383 | -3.47 | -5.3743 |
| 3 | 5.00 | -1.7957 | 5.28 | -1.5217 |
| 4 | 1.51 | -5.8892 | 2.85 | -4.5532 |
| 5 | -1.99 | -2.0865 | -1.16 | -1.2565 |
| 6 | -0.60 | -1.9990 | 0.11 | -1.2860 |
| 7 | -5.79 | -2.5894 | -5.19 | -1.9944 |
| 8 | -3.16 | -1.8598 | -2.60 | -1.2998 |
| 9 | -3.17 | -1.3655 | -2.61 | -0.8135 |
| 10 | -19.78 | -2.2816 | -19.37 | -1.8656 |
| 11 | -12.37 | -2.3685 | -12.02 | -2.0185 |
| 12 | -11.42 | -2.8182 | -11.20 | -2.5962 |
| 13 | -8.37 | -2.0716 | -7.88 | -1.5816 |
| 14 | -8.62 | -2.3234 | -8.12 | -1.8184 |
| 15 | -8.85 | -2.2513 | -8.44 | -1.8383 |
| 16 | -8.60 | -2.1992 | -8.21 | -1.8072 |
| 17 | -4.54 | -1.5383 | -3.70 | -0.7023 |
| 18 | -4.83 | -0.9296 | -4.74 | -0.8446 |
| 19 | -13.89 | -1.8916 | -13.50 | -1.4996 |
| 20 | 3.83 | -0.8736 | 4.36 | -0.3376 |
| 21 | -14.77 | -2.1715 | -14.05 | -1.4515 |
| 22 | -13.26 | -2.1619 | -12.80 | -1.6959 |
| 23 | -11.56 | -2.9586 | -11.07 | -2.4666 |
| 24 | -15.20 | -2.3954 | -14.09 | -1.2864 |
| 25 | -5.59 | -2.2905 | -5.17 | -1.8695 |
| 26 | -4.93 | -1.0299 | -4.35 | -0.4459 |
| 27 | -4.28 | -1.5835 | -3.58 | -0.8845 |
| 28 | -7.52 | -1.6157 | -7.18 | -1.2787 |
| 29 | -8.30 | -2.1048 | -7.77 | -1.5658 |
| 30 | -5.28 | -1.0834 | -4.97 | -0.7714 |
| 31 | -0.65 | -1.3526 | -0.47 | -1.1706 |
| 32 | -12.78 | -1.9835 | -12.47 | -1.6695 |
| 33 | -10.86 | -2.4559 | -10.57 | -2.1739 |
| 34 | 1.33 | -1.3720 | 1.63 | -1.0660 |
| 35 | -11.22 | -1.8222 | -11.01 | -1.6062 |
| 36 | -2.50 | -2.5036 | -1.89 | -1.8926 |
| 37 | -5.50 | -2.5996 | -4.83 | -1.9316 |
| 38 | -28.06 | -5.5576 | -27.50 | -4.9976 |
| 39 | -29.11 | -5.0074 | -28.24 | -4.1384 |
| 40 | -30.87 | -5.4748 | -30.16 | -4.7628 |
| 41 | -16.50 | -3.4003 | -16.27 | -3.1673 |
| 42 | -10.42 | -4.0229 | -8.54 | -2.1429 |
| 43 | -3.95 | -1.6460 | -2.74 | -0.4360 |
| MD | -2.46 | -1.89 | ||
| MAD | 2.46 | 1.89 | ||
| RMSD | 2.77 | 2.24 | ||
| max | -0.87 | -0.34 | ||
| min | -5.94 | -5.37 | ||