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.
DSD-BLYP | DSD-BLYP-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 4.95 | -0.0602 | 5.20 | 0.1896 |
2 | 15.44 | -0.3611 | 16.25 | 0.4471 |
3 | 27.31 | -0.0907 | 28.47 | 1.0694 |
4 | 36.01 | 0.1125 | 37.47 | 1.5717 |
5 | 44.55 | -1.4479 | 47.45 | 1.4529 |
6 | 44.62 | -1.1825 | 47.26 | 1.4576 |
7 | 44.91 | -0.3914 | 47.08 | 1.7832 |
8 | 44.56 | 0.2632 | 46.30 | 2.0034 |
9 | 70.82 | -1.7781 | 74.92 | 2.3233 |
10 | 70.78 | -1.8192 | 74.89 | 2.2878 |
11 | 195.39 | -4.7123 | 205.88 | 5.7799 |
12 | 199.61 | -12.9881 | 213.25 | 0.6499 |
13 | 200.63 | -14.3707 | 213.90 | -1.0973 |
14 | 202.88 | -15.0193 | 215.78 | -2.1205 |
15 | 34.47 | 0.9715 | 34.72 | 1.2218 |
16 | 57.97 | 1.0674 | 58.50 | 1.6012 |
17 | 77.55 | 1.0528 | 78.42 | 1.9176 |
18 | 117.39 | -0.4118 | 120.39 | 2.5893 |
19 | 115.42 | 0.5165 | 117.58 | 2.6777 |
20 | 26.95 | 0.3526 | 27.14 | 0.5401 |
21 | 48.81 | 0.4069 | 49.25 | 0.8480 |
22 | 67.43 | -0.1715 | 68.30 | 0.6980 |
23 | 83.12 | -1.6789 | 85.07 | 0.2683 |
24 | 83.76 | -1.0415 | 85.90 | 1.0984 |
25 | 98.49 | -2.2131 | 101.70 | 0.9973 |
26 | 113.09 | -2.6102 | 116.88 | 1.1753 |
27 | 27.03 | -1.4734 | 27.97 | -0.5339 |
MD | -2.19 | 1.22 | ||
MAD | 2.54 | 1.50 | ||
RMSD | 4.93 | 1.85 |