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.
B3LYP | B3LYP-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -0.70 | -1.9914 | 1.16 | -0.1343 |
2 | 1.43 | -0.9867 | 2.64 | 0.2246 |
3 | -0.34 | -1.7445 | 1.24 | -0.1562 |
4 | -0.33 | -1.1808 | 0.89 | 0.0358 |
5 | -0.37 | -1.5336 | 1.11 | -0.0543 |
6 | -0.51 | -1.9265 | 0.95 | -0.4685 |
7 | 0.05 | -0.6407 | 0.73 | 0.0365 |
8 | -1.05 | -2.3677 | 0.94 | -0.3777 |
9 | -0.48 | -1.1640 | 0.76 | 0.0778 |
10 | -0.23 | -0.6727 | 0.30 | -0.1445 |
11 | -0.59 | -1.3928 | 0.94 | 0.1410 |
12 | -0.66 | -1.7029 | 1.31 | 0.2747 |
13 | -0.96 | -2.2506 | 1.44 | 0.1543 |
14 | -0.48 | -1.1803 | 0.92 | 0.2167 |
15 | -0.91 | -2.2051 | 0.69 | -0.6124 |
16 | 0.90 | -0.8007 | 1.53 | -0.1719 |
17 | 0.03 | -1.1077 | 0.99 | -0.1522 |
18 | 1.07 | -1.1254 | 2.10 | -0.0954 |
19 | 0.84 | -1.2258 | 2.08 | 0.0121 |
20 | 0.23 | -1.4074 | 1.66 | 0.0243 |
21 | 1.49 | -1.3114 | 2.69 | -0.1110 |
22 | -0.72 | -1.2994 | 0.60 | 0.0219 |
23 | 0.05 | -0.6348 | 0.70 | 0.0171 |
24 | -0.57 | -1.0664 | 0.35 | -0.1521 |
25 | -0.20 | -1.4427 | 1.07 | -0.1673 |
26 | -0.31 | -1.5488 | 1.12 | -0.1222 |
27 | -0.42 | -1.2591 | 1.04 | 0.1951 |
28 | 2.17 | -1.1204 | 3.45 | 0.1587 |
MD | -1.37 | -0.05 | ||
MAD | 1.37 | 0.16 | ||
RMSD | 1.44 | 0.21 |