All results were obtained with the aug-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.
XYG3 | ||
---|---|---|
# | Result | Res. - Ref. |
1 | 25.92 | -3.2784 |
2 | 32.35 | -1.3519 |
3 | 77.74 | -0.6574 |
4 | 29.32 | -2.7845 |
5 | 17.69 | 0.3879 |
6 | 47.83 | -0.1728 |
7 | 83.61 | 0.1081 |
8 | 26.51 | -1.3907 |
9 | 12.93 | -0.4716 |
10 | -1.06 | -2.2562 |
11 | 7.05 | -1.2532 |
12 | 16.76 | -0.0386 |
13 | 42.31 | 0.6133 |
14 | 27.04 | -2.2637 |
15 | 24.04 | -1.0598 |
16 | 29.63 | -1.7750 |
17 | 22.68 | -0.8167 |
18 | 27.64 | -1.1645 |
19 | 52.95 | -1.2536 |
20 | 8.38 | -1.1152 |
21 | -2.91 | -2.7124 |
22 | 88.19 | -1.3101 |
23 | 23.99 | -0.9145 |
24 | 36.52 | -1.4849 |
25 | 57.09 | 2.3950 |
MD | -1.04 | |
MAD | 1.32 | |
RMSD | 1.58 |