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.
MPWB1K | MPWB1K-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 312.54 | -2.3585 | 312.54 | -2.3585 |
2 | 126.53 | 3.2277 | 126.53 | 3.2277 |
3 | 205.77 | -9.1309 | 205.77 | -9.1309 |
4 | 194.57 | 4.1683 | 194.57 | 4.1683 |
5 | 261.64 | 2.0422 | 261.64 | 2.0422 |
6 | 336.43 | 1.1267 | 336.43 | 1.1267 |
7 | 313.91 | 0.1105 | 313.91 | 0.1105 |
8 | 399.66 | -2.0419 | 399.66 | -2.0419 |
9 | 119.17 | 0.6713 | 119.17 | 0.6713 |
10 | 172.02 | -4.2804 | 172.02 | -4.2804 |
11 | 136.01 | -1.9874 | 136.01 | -1.9874 |
12 | 185.91 | -2.0900 | 185.91 | -2.0900 |
13 | 240.22 | -1.6795 | 240.22 | -1.6795 |
14 | 237.94 | -1.0622 | 237.94 | -1.0622 |
15 | 298.22 | -0.8837 | 298.22 | -0.8837 |
16 | 292.84 | -3.4963 | 292.81 | -3.5318 |
17 | 232.01 | -3.6783 | 232.00 | -3.6923 |
18 | 298.27 | -2.6445 | 298.27 | -2.6445 |
19 | 287.44 | -5.2124 | 287.43 | -5.2148 |
20 | 366.27 | -5.0435 | 366.27 | -5.0437 |
21 | 252.35 | -3.0388 | 252.42 | -2.9660 |
22 | 234.10 | -0.0065 | 234.10 | -0.0065 |
23 | 227.22 | 0.8543 | 227.22 | 0.8533 |
24 | 224.81 | -3.0156 | 224.72 | -3.0986 |
25 | 238.14 | -1.1636 | 238.14 | -1.1637 |
26 | 292.76 | -1.6975 | 292.76 | -1.6978 |
27 | 258.21 | -6.3726 | 258.19 | -6.3919 |
28 | 237.28 | -6.4340 | 237.26 | -6.4509 |
29 | 325.32 | 2.3363 | 325.32 | 2.3364 |
30 | 367.91 | 8.5440 | 367.91 | 8.5440 |
31 | 285.45 | 7.7238 | 285.45 | 7.7240 |
32 | 247.79 | 4.9360 | 247.79 | 4.9360 |
33 | 219.48 | 3.7436 | 219.48 | 3.7448 |
34 | 262.47 | -2.6126 | 262.47 | -2.6091 |
35 | 289.52 | -2.1776 | 289.52 | -2.1763 |
36 | 260.90 | -0.2537 | 260.90 | -0.2534 |
MD | -0.91 | -0.92 | ||
MAD | 3.11 | 3.11 | ||
RMSD | 3.86 | 3.87 |