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 | 4.61 | -0.3950 | 5.37 | 0.3650 |
| 2 | 14.56 | -1.2447 | 17.41 | 1.6133 |
| 3 | 26.81 | -0.5921 | 31.00 | 3.6049 |
| 4 | 35.65 | -0.2466 | 40.62 | 4.7244 |
| 5 | 41.56 | -4.4428 | 50.92 | 4.9162 |
| 6 | 42.13 | -3.6699 | 50.98 | 5.1771 |
| 7 | 43.64 | -1.6646 | 50.93 | 5.6324 |
| 8 | 44.09 | -0.2086 | 49.81 | 5.5094 |
| 9 | 67.39 | -5.2119 | 80.99 | 8.3931 |
| 10 | 67.35 | -5.2471 | 80.95 | 8.3479 |
| 11 | 191.01 | -9.0942 | 223.50 | 23.4028 |
| 12 | 184.69 | -27.9061 | 227.99 | 15.3879 |
| 13 | 187.79 | -27.2059 | 228.92 | 13.9231 |
| 14 | 191.64 | -26.2623 | 231.67 | 13.7697 |
| 15 | 35.74 | 2.2401 | 36.87 | 3.3731 |
| 16 | 59.05 | 2.1494 | 61.38 | 4.4784 |
| 17 | 78.14 | 1.6369 | 81.46 | 4.9609 |
| 18 | 116.13 | -1.6741 | 125.88 | 8.0759 |
| 19 | 115.13 | 0.2323 | 122.00 | 7.1013 |
| 20 | 28.55 | 1.9478 | 29.14 | 2.5408 |
| 21 | 50.37 | 1.9699 | 51.92 | 3.5209 |
| 22 | 68.79 | 1.1947 | 71.68 | 4.0847 |
| 23 | 82.34 | -2.4598 | 88.74 | 3.9442 |
| 24 | 83.17 | -1.6315 | 90.32 | 5.5195 |
| 25 | 96.53 | -4.1660 | 107.24 | 6.5410 |
| 26 | 110.81 | -4.8892 | 123.56 | 7.8608 |
| 27 | 17.89 | -10.6115 | 19.90 | -8.5985 |
| MD | -4.72 | 6.23 | ||
| MAD | 5.56 | 6.87 | ||
| RMSD | 9.76 | 8.37 | ||
| max | 2.24 | 23.40 | ||
| min | -27.91 | -8.60 | ||