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 | 313.15 | -1.7495 | 313.15 | -1.7495 |
2 | 127.97 | 4.6716 | 127.97 | 4.6716 |
3 | 208.19 | -6.7089 | 208.19 | -6.7089 |
4 | 199.61 | 9.2106 | 199.61 | 9.2106 |
5 | 264.16 | 4.5631 | 264.16 | 4.5631 |
6 | 336.04 | 0.7405 | 336.04 | 0.7405 |
7 | 323.39 | 9.5940 | 323.39 | 9.5940 |
8 | 406.13 | 4.4278 | 406.13 | 4.4278 |
9 | 123.32 | 4.8204 | 123.32 | 4.8204 |
10 | 176.24 | -0.0587 | 176.24 | -0.0587 |
11 | 137.06 | -0.9441 | 137.06 | -0.9441 |
12 | 185.18 | -2.8183 | 185.18 | -2.8183 |
13 | 237.54 | -4.3649 | 237.54 | -4.3649 |
14 | 241.09 | 2.0885 | 241.09 | 2.0885 |
15 | 298.98 | -0.1177 | 298.98 | -0.1177 |
16 | 290.63 | -5.7098 | 290.57 | -5.7688 |
17 | 233.44 | -2.2517 | 233.42 | -2.2749 |
18 | 304.42 | 3.4990 | 304.42 | 3.4990 |
19 | 289.64 | -3.0108 | 289.63 | -3.0148 |
20 | 369.38 | -1.9307 | 369.38 | -1.9310 |
21 | 251.16 | -4.2241 | 251.28 | -4.1115 |
22 | 232.41 | -1.6951 | 232.41 | -1.6951 |
23 | 226.77 | 0.4060 | 226.77 | 0.4044 |
24 | 224.56 | -3.2601 | 224.42 | -3.4016 |
25 | 239.16 | -0.1434 | 239.16 | -0.1436 |
26 | 291.60 | -2.8630 | 291.60 | -2.8635 |
27 | 257.67 | -6.9120 | 257.64 | -6.9424 |
28 | 236.53 | -7.1777 | 236.50 | -7.2103 |
29 | 324.33 | 1.3456 | 324.33 | 1.3456 |
30 | 362.39 | 3.0274 | 362.39 | 3.0274 |
31 | 286.27 | 8.5411 | 286.27 | 8.5414 |
32 | 245.58 | 2.7221 | 245.58 | 2.7222 |
33 | 217.68 | 1.9393 | 217.68 | 1.9412 |
34 | 259.51 | -5.5690 | 259.52 | -5.5632 |
35 | 287.69 | -4.0120 | 287.69 | -4.0099 |
36 | 260.62 | -0.5336 | 260.62 | -0.5331 |
MD | -0.12 | -0.13 | ||
MAD | 3.55 | 3.55 | ||
RMSD | 4.37 | 4.38 |