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 | 313.65 | -1.2550 | 313.65 | -1.2550 |
2 | 125.23 | 1.9308 | 125.23 | 1.9308 |
3 | 208.83 | -6.0677 | 208.83 | -6.0677 |
4 | 197.51 | 7.1142 | 197.51 | 7.1142 |
5 | 262.30 | 2.7037 | 262.30 | 2.7037 |
6 | 335.07 | -0.2332 | 335.07 | -0.2332 |
7 | 318.40 | 4.6032 | 318.40 | 4.6032 |
8 | 401.36 | -0.3405 | 401.36 | -0.3405 |
9 | 118.72 | 0.2171 | 118.72 | 0.2171 |
10 | 174.79 | -1.5097 | 174.79 | -1.5097 |
11 | 138.58 | 0.5799 | 138.58 | 0.5799 |
12 | 187.48 | -0.5234 | 187.48 | -0.5234 |
13 | 240.69 | -1.2102 | 240.69 | -1.2102 |
14 | 238.51 | -0.4930 | 238.51 | -0.4930 |
15 | 297.92 | -1.1757 | 297.92 | -1.1757 |
16 | 293.56 | -2.7833 | 293.53 | -2.8128 |
17 | 233.10 | -2.5865 | 233.09 | -2.5982 |
18 | 301.11 | 0.1939 | 301.11 | 0.1939 |
19 | 289.11 | -3.5418 | 289.10 | -3.5439 |
20 | 368.01 | -3.3025 | 368.01 | -3.3027 |
21 | 253.64 | -1.7459 | 253.70 | -1.6858 |
22 | 234.29 | 0.1809 | 234.29 | 0.1809 |
23 | 227.73 | 1.3679 | 227.73 | 1.3671 |
24 | 225.39 | -2.4313 | 225.32 | -2.5004 |
25 | 238.64 | -0.6610 | 238.64 | -0.6611 |
26 | 292.36 | -2.1018 | 292.36 | -2.1020 |
27 | 261.02 | -3.5664 | 261.00 | -3.5827 |
28 | 240.09 | -3.6176 | 240.08 | -3.6319 |
29 | 322.59 | -0.3994 | 322.59 | -0.3994 |
30 | 357.03 | -2.3390 | 357.03 | -2.3390 |
31 | 275.31 | -2.4178 | 275.31 | -2.4176 |
32 | 246.69 | 3.8405 | 246.69 | 3.8405 |
33 | 215.19 | -0.5446 | 215.19 | -0.5436 |
34 | 262.02 | -3.0642 | 262.02 | -3.0612 |
35 | 289.00 | -2.7027 | 289.00 | -2.7016 |
36 | 263.32 | 2.1620 | 263.32 | 2.1623 |
MD | -0.71 | -0.72 | ||
MAD | 2.10 | 2.10 | ||
RMSD | 2.66 | 2.66 |