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.
MPW1B95 | MPW1B95-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 0.04 | -1.2515 | 1.21 | -0.0789 |
2 | 2.00 | -0.4156 | 2.71 | 0.2874 |
3 | 0.39 | -1.0109 | 1.38 | -0.0238 |
4 | 0.04 | -0.8105 | 0.82 | -0.0325 |
5 | 0.09 | -1.0694 | 1.04 | -0.1159 |
6 | 0.19 | -1.2290 | 1.12 | -0.2956 |
7 | 0.27 | -0.4187 | 0.65 | -0.0419 |
8 | 0.19 | -1.1322 | 1.40 | 0.0755 |
9 | -0.19 | -0.8719 | 0.59 | -0.0879 |
10 | -0.03 | -0.4651 | 0.24 | -0.2044 |
11 | -0.07 | -0.8729 | 0.85 | 0.0479 |
12 | -0.03 | -1.0701 | 1.19 | 0.1527 |
13 | -0.02 | -1.3086 | 1.51 | 0.2176 |
14 | -0.17 | -0.8687 | 0.71 | 0.0070 |
15 | 0.14 | -1.1553 | 1.12 | -0.1786 |
16 | 1.13 | -0.5712 | 1.51 | -0.1939 |
17 | 0.35 | -0.7902 | 0.93 | -0.2053 |
18 | 1.38 | -0.8206 | 2.03 | -0.1682 |
19 | 1.17 | -0.8963 | 1.96 | -0.1096 |
20 | 0.61 | -1.0306 | 1.52 | -0.1182 |
21 | 2.27 | -0.5279 | 2.96 | 0.1591 |
22 | -0.39 | -0.9655 | 0.44 | -0.1379 |
23 | 0.31 | -0.3743 | 0.67 | -0.0061 |
24 | -0.18 | -0.6797 | 0.40 | -0.1041 |
25 | 0.37 | -0.8671 | 1.15 | -0.0946 |
26 | 0.30 | -0.9421 | 1.16 | -0.0833 |
27 | -0.07 | -0.9138 | 0.80 | -0.0409 |
28 | 2.81 | -0.4757 | 3.56 | 0.2703 |
MD | -0.85 | -0.04 | ||
MAD | 0.85 | 0.13 | ||
RMSD | 0.89 | 0.15 |