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. J. Chem. Theory Comput. 2011, 7, 291-309.
PTPSS | PTPSS-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 35.70 | 0.3577 | 35.71 | 0.3674 |
2 | 31.16 | 0.2448 | 30.95 | 0.0288 |
3 | 27.94 | -0.3588 | 28.06 | -0.2357 |
4 | 39.49 | -0.0750 | 39.42 | -0.1431 |
5 | 27.00 | -1.1791 | 27.11 | -1.0701 |
6 | 35.37 | -0.2724 | 34.69 | -0.9540 |
7 | 23.30 | 1.1622 | 21.15 | -0.9852 |
8 | 19.45 | 1.1909 | 17.14 | -1.1214 |
9 | 16.45 | 6.6482 | 13.05 | 3.2458 |
10 | 26.18 | 2.6314 | 26.08 | 2.5339 |
11 | 28.75 | 2.4456 | 27.67 | 1.3655 |
12 | 21.32 | 3.2219 | 20.19 | 2.0922 |
13 | 15.74 | 3.5406 | 14.35 | 2.1526 |
14 | 12.76 | 1.6612 | 11.47 | 0.3736 |
15 | 7.82 | 2.5171 | 6.50 | 1.1997 |
16 | 6.17 | 2.1675 | 4.70 | 0.7024 |
17 | 14.20 | 2.7002 | 12.58 | 1.0779 |
18 | 7.28 | 3.2780 | 5.51 | 1.5145 |
19 | 1.95 | 3.3486 | 0.17 | 1.5673 |
20 | 19.55 | 4.5675 | 17.26 | 2.2729 |
21 | 17.93 | 4.3983 | 15.67 | 2.1361 |
22 | 25.23 | 5.4224 | 23.27 | 3.4621 |
23 | 30.62 | 5.2615 | 28.50 | 3.1439 |
24 | 23.24 | 5.1425 | 21.06 | 2.9606 |
25 | 23.38 | 5.1897 | 20.99 | 2.7923 |
26 | 33.84 | 5.7708 | 31.55 | 3.4732 |
MD | 2.73 | 1.31 | ||
MAD | 2.88 | 1.65 | ||
RMSD | 3.46 | 1.97 |