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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
B3LYP | B3LYP-D | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -61.59 | 3.4921 | -61.52 | 3.5551 |
2 | -27.15 | -0.5134 | -27.02 | -0.3834 |
3 | -102.32 | 1.5865 | -102.32 | 1.5885 |
4 | -51.34 | 1.3968 | -51.47 | 1.2698 |
5 | -36.69 | -4.0350 | -36.60 | -3.9480 |
6 | -27.22 | -0.4947 | -27.16 | -0.4347 |
7 | -21.22 | -1.1093 | -21.67 | -1.5573 |
8 | -39.65 | -3.4141 | -39.67 | -3.4301 |
9 | -3.27 | -7.2375 | -3.30 | -7.2715 |
10 | -25.06 | -5.5532 | -25.14 | -5.6292 |
11 | -42.01 | -1.9771 | -42.54 | -2.5061 |
12 | -23.11 | 3.0051 | -25.30 | 0.8231 |
13 | -13.93 | 1.1175 | -13.99 | 1.0625 |
14 | -5.46 | -2.4573 | -5.46 | -2.4563 |
15 | -12.06 | 4.0383 | -12.08 | 4.0163 |
16 | -0.47 | 2.7325 | -0.59 | 2.6075 |
17 | -11.59 | 1.3058 | -11.49 | 1.4088 |
18 | -9.48 | 0.0249 | -9.41 | 0.0939 |
19 | -5.92 | 0.2753 | -6.05 | 0.1513 |
20 | -16.24 | 0.2629 | -15.64 | 0.8569 |
21 | -28.40 | 3.1964 | -28.40 | 3.1964 |
22 | 3.11 | -2.4939 | 3.23 | -2.3689 |
23 | -24.33 | -4.2282 | -23.73 | -3.6302 |
24 | -2.64 | -0.2386 | -2.64 | -0.2386 |
25 | -16.60 | -2.7960 | -16.37 | -2.5710 |
26 | -2.82 | -2.2186 | -2.82 | -2.2176 |
27 | -11.19 | 3.2068 | -11.28 | 3.1198 |
28 | -6.55 | 4.2496 | -7.13 | 3.6716 |
29 | -6.76 | 0.2380 | -6.24 | 0.7630 |
30 | -2.12 | 1.1808 | -2.09 | 1.2148 |
MD | -0.25 | -0.31 | ||
MAD | 2.34 | 2.27 | ||
RMSD | 2.90 | 2.81 | ||
max | 4.25 | 4.02 | ||
min | -7.24 | -7.27 |