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.
TPSSh | TPSSh-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 23.37 | -17.2199 | 30.93 | -9.6593 |
2 | 8.28 | -3.3978 | 7.95 | -3.7270 |
3 | 27.31 | -7.6317 | 28.57 | -6.3700 |
4 | 24.23 | -1.6570 | 24.04 | -1.8457 |
5 | 9.23 | -9.5562 | 13.09 | -5.7016 |
6 | 44.79 | 26.4914 | 36.89 | 18.5884 |
7 | 16.14 | -6.1667 | 18.03 | -4.2756 |
8 | 2.69 | -5.2227 | 3.26 | -4.6543 |
9 | 33.05 | -5.0775 | 33.74 | -4.3914 |
10 | 0.39 | -0.5736 | 0.39 | -0.5674 |
11 | 28.89 | -6.1945 | 29.18 | -5.9009 |
12 | 3.47 | -1.7342 | 4.17 | -1.0341 |
13 | -1.87 | -5.7396 | -0.75 | -4.6200 |
14 | 23.11 | 0.5245 | 22.35 | -0.2357 |
15 | 4.42 | -6.6476 | 5.33 | -5.7380 |
16 | 12.07 | -14.0105 | 14.34 | -11.7415 |
17 | 16.91 | -0.1101 | 16.42 | -0.6035 |
18 | 4.82 | 0.3036 | 3.83 | -0.6893 |
19 | 2.35 | -11.0341 | 4.10 | -9.2835 |
20 | -14.02 | -14.5022 | -8.97 | -9.4534 |
21 | 16.08 | -11.5310 | 17.46 | -10.1467 |
22 | 11.84 | -4.2139 | 13.30 | -2.7472 |
MD | -4.77 | -3.85 | ||
MAD | 7.25 | 5.54 | ||
RMSD | 9.66 | 7.08 |