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. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
BP86 | BP86-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 313.82 | -1.0846 | 313.82 | -1.0846 |
2 | 128.34 | 5.0387 | 128.34 | 5.0387 |
3 | 209.73 | -5.1651 | 209.73 | -5.1651 |
4 | 202.40 | 12.0006 | 202.40 | 12.0006 |
5 | 268.09 | 8.4877 | 268.09 | 8.4877 |
6 | 341.30 | 5.9985 | 341.30 | 5.9985 |
7 | 325.79 | 11.9854 | 325.79 | 11.9854 |
8 | 408.36 | 6.6597 | 408.36 | 6.6597 |
9 | 122.92 | 4.4183 | 122.92 | 4.4183 |
10 | 177.27 | 0.9712 | 177.27 | 0.9712 |
11 | 142.45 | 4.4500 | 142.45 | 4.4500 |
12 | 190.89 | 2.8904 | 190.89 | 2.8904 |
13 | 243.46 | 1.5634 | 243.46 | 1.5634 |
14 | 243.17 | 4.1704 | 243.17 | 4.1704 |
15 | 301.11 | 2.0064 | 301.11 | 2.0064 |
16 | 289.21 | -7.1320 | 289.14 | -7.1970 |
17 | 236.59 | 0.9048 | 236.57 | 0.8796 |
18 | 307.19 | 6.2692 | 307.19 | 6.2691 |
19 | 292.69 | 0.0388 | 292.68 | 0.0344 |
20 | 372.51 | 1.1944 | 372.51 | 1.1940 |
21 | 250.37 | -5.0134 | 250.48 | -4.9049 |
22 | 237.84 | 3.7379 | 237.84 | 3.7379 |
23 | 231.73 | 5.3679 | 231.73 | 5.3661 |
24 | 227.28 | -0.5410 | 227.12 | -0.7049 |
25 | 241.32 | 2.0239 | 241.32 | 2.0237 |
26 | 294.00 | -0.4631 | 294.00 | -0.4636 |
27 | 260.93 | -3.6567 | 260.90 | -3.6879 |
28 | 239.82 | -3.8848 | 239.78 | -3.9262 |
29 | 321.87 | -1.1134 | 321.87 | -1.1133 |
30 | 356.27 | -3.0943 | 356.27 | -3.0943 |
31 | 284.45 | 6.7229 | 284.45 | 6.7232 |
32 | 246.68 | 3.8217 | 246.68 | 3.8218 |
33 | 219.18 | 3.4431 | 219.18 | 3.4451 |
34 | 258.41 | -6.6713 | 258.42 | -6.6652 |
35 | 286.29 | -5.4076 | 286.29 | -5.4053 |
36 | 261.09 | -0.0648 | 261.09 | -0.0642 |
MD | 1.69 | 1.68 | ||
MAD | 4.10 | 4.10 | ||
RMSD | 5.04 | 5.04 |