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 | -2.55 | -1.5873 | -1.67 | -0.7133 |
2 | -0.08 | 1.9496 | -0.34 | 1.6940 |
3 | -1.25 | 1.2981 | -0.75 | 1.8004 |
4 | -5.59 | -1.7074 | -5.31 | -1.4333 |
5 | -11.81 | -4.8043 | -11.87 | -4.8583 |
6 | -10.75 | -0.7899 | -10.70 | -0.7442 |
7 | -20.12 | 0.0058 | -20.85 | -0.7151 |
8 | -28.55 | -3.1751 | -28.85 | -3.4827 |
9 | -27.37 | -0.9464 | -27.36 | -0.9415 |
10 | -27.66 | -0.8135 | -27.95 | -1.1035 |
11 | -21.29 | 5.0374 | -20.75 | 5.5846 |
12 | -28.64 | 0.5949 | -28.85 | 0.3766 |
13 | -32.00 | 0.7262 | -32.80 | -0.0719 |
14 | -38.79 | -4.8825 | -39.10 | -5.1895 |
15 | -40.20 | -1.3253 | -40.22 | -1.3492 |
16 | -45.66 | 1.4245 | -46.16 | 0.9238 |
17 | -49.88 | -1.4577 | -50.03 | -1.6104 |
18 | -60.35 | 0.1181 | -60.28 | 0.1876 |
19 | -67.15 | -2.3683 | -67.20 | -2.4187 |
20 | -66.20 | 2.5211 | -66.14 | 2.5811 |
21 | -74.12 | 6.6229 | -74.05 | 6.6926 |
22 | -111.96 | -2.9005 | -112.46 | -3.4034 |
23 | -131.04 | 3.2542 | -131.03 | 3.2556 |
24 | -152.40 | -0.8296 | -153.53 | -1.9594 |
25 | -211.33 | 1.3660 | -211.32 | 1.3818 |
MD | -0.11 | -0.22 | ||
MAD | 2.10 | 2.18 | ||
RMSD | 2.68 | 2.80 |