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.
BOP | BOP-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 312.38 | -2.5244 | 312.38 | -2.5244 |
2 | 124.53 | 1.2270 | 124.53 | 1.2270 |
3 | 205.51 | -9.3894 | 205.51 | -9.3894 |
4 | 196.99 | 6.5860 | 196.99 | 6.5860 |
5 | 261.62 | 2.0156 | 261.62 | 2.0156 |
6 | 333.68 | -1.6159 | 333.68 | -1.6159 |
7 | 322.11 | 8.3143 | 322.11 | 8.3143 |
8 | 406.17 | 4.4744 | 406.17 | 4.4744 |
9 | 119.23 | 0.7270 | 119.23 | 0.7270 |
10 | 171.88 | -4.4219 | 171.88 | -4.4219 |
11 | 134.57 | -3.4276 | 134.57 | -3.4276 |
12 | 182.38 | -5.6164 | 182.38 | -5.6164 |
13 | 234.36 | -7.5365 | 234.36 | -7.5365 |
14 | 239.29 | 0.2851 | 239.29 | 0.2851 |
15 | 296.98 | -2.1165 | 296.98 | -2.1165 |
16 | 286.23 | -10.1088 | 286.07 | -10.2710 |
17 | 232.88 | -2.8105 | 232.80 | -2.8870 |
18 | 304.28 | 3.3592 | 304.28 | 3.3592 |
19 | 288.98 | -3.6640 | 288.97 | -3.6774 |
20 | 369.16 | -2.1509 | 369.16 | -2.1520 |
21 | 246.59 | -8.7947 | 246.92 | -8.4678 |
22 | 228.37 | -5.7376 | 228.37 | -5.7377 |
23 | 222.18 | -4.1870 | 222.18 | -4.1915 |
24 | 222.99 | -4.8284 | 222.70 | -5.1187 |
25 | 237.19 | -2.1062 | 237.19 | -2.1067 |
26 | 289.13 | -5.3264 | 289.13 | -5.3276 |
27 | 255.58 | -9.0064 | 255.50 | -9.0835 |
28 | 234.18 | -9.5245 | 234.11 | -9.5966 |
29 | 319.44 | -3.5486 | 319.44 | -3.5485 |
30 | 351.74 | -7.6267 | 351.74 | -7.6268 |
31 | 279.48 | 1.7541 | 279.48 | 1.7550 |
32 | 240.51 | -2.3420 | 240.51 | -2.3419 |
33 | 211.60 | -4.1337 | 211.61 | -4.1290 |
34 | 253.22 | -11.8592 | 253.24 | -11.8448 |
35 | 282.08 | -9.6213 | 282.08 | -9.6156 |
36 | 257.35 | -3.7993 | 257.36 | -3.7980 |
MD | -3.31 | -3.32 | ||
MAD | 4.90 | 4.91 | ||
RMSD | 5.77 | 5.78 |