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 | -52.18 | 12.8968 | -52.12 | 12.9568 |
2 | -25.10 | 1.5375 | -24.98 | 1.6615 |
3 | -92.98 | 10.9250 | -92.98 | 10.9270 |
4 | -46.97 | 5.7655 | -47.10 | 5.6445 |
5 | -37.04 | -4.3860 | -36.95 | -4.3030 |
6 | -26.09 | 0.6448 | -26.03 | 0.7008 |
7 | -19.92 | 0.1857 | -20.35 | -0.2413 |
8 | -39.52 | -3.2849 | -39.54 | -3.3009 |
9 | -5.46 | -9.4283 | -5.49 | -9.4603 |
10 | -28.54 | -9.0321 | -28.61 | -9.1041 |
11 | -44.21 | -4.1802 | -44.71 | -4.6842 |
12 | -24.47 | 1.6533 | -26.55 | -0.4257 |
13 | -15.31 | -0.2592 | -15.36 | -0.3112 |
14 | -6.22 | -3.2222 | -6.22 | -3.2212 |
15 | -8.63 | 7.4696 | -8.65 | 7.4496 |
16 | 2.07 | 5.2675 | 1.95 | 5.1485 |
17 | -10.70 | 2.2021 | -10.60 | 2.3011 |
18 | -9.74 | -0.2393 | -9.67 | -0.1723 |
19 | -4.15 | 2.0453 | -4.27 | 1.9273 |
20 | -15.32 | 1.1833 | -14.75 | 1.7493 |
21 | -25.63 | 5.9681 | -25.63 | 5.9681 |
22 | 4.47 | -1.1327 | 4.59 | -1.0137 |
23 | -25.09 | -4.9850 | -24.52 | -4.4160 |
24 | -6.53 | -4.1348 | -6.53 | -4.1348 |
25 | -17.40 | -3.5995 | -17.19 | -3.3855 |
26 | 0.31 | 0.9126 | 0.31 | 0.9136 |
27 | -13.35 | 1.0487 | -13.43 | 0.9657 |
28 | -8.73 | 2.0675 | -9.28 | 1.5175 |
29 | -5.58 | 1.4227 | -5.08 | 1.9217 |
30 | -0.96 | 2.3415 | -0.93 | 2.3735 |
MD | 0.59 | 0.53 | ||
MAD | 3.78 | 3.74 | ||
RMSD | 5.01 | 5.00 | ||
max | 12.90 | 12.96 | ||
min | -9.43 | -9.46 |