Density functional: MN15
Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.
# | Systems | Stoichiometry | Ref. | without | D3(BJ) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | 01 | 01a | -1 | 2 | 3.133 | 0.05 | 0.05 | ||
2 | 02 | 02a | -1 | 2 | 4.989 | 0.11 | 0.12 | ||
3 | 03 | 03a | -1 | 2 | 18.753 | 0.04 | 0.04 | ||
4 | 04 | 04a | -1 | 2 | 16.062 | -0.78 | -0.77 | ||
5 | 05 | 05a | -1 | 2 | 20.641 | -1.65 | -1.61 | ||
6 | 06 | 06a | 06b | -1 | 1 | 1 | 16.934 | -1.96 | -1.92 |
7 | 07 | 07a | 07b | -1 | 1 | 1 | 16.66 | -2.27 | -2.21 |
8 | 08 | 08a | -1 | 2 | 0.527 | 0.18 | 0.19 | ||
9 | 09 | 09a | -1 | 2 | 1.472 | 0.61 | 0.62 | ||
10 | 10 | 10a | 10b | -1 | 1 | 1 | 1.448 | 0.31 | 0.33 |
11 | 11 | 11a | -1 | 2 | 2.654 | 0.54 | 0.58 | ||
12 | 12 | 12a | -1 | 2 | 4.255 | -0.07 | -0.04 | ||
13 | 13 | 13a | -1 | 2 | 9.805 | -0.22 | -0.18 | ||
14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.524 | 0.45 | 0.50 |
15 | 15 | 15a | 15b | -1 | 1 | 1 | 11.73 | 0.65 | 0.71 |
16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.496 | -0.04 | -0.04 |
17 | 17 | 17a | 17b | -1 | 1 | 1 | 3.275 | 0.64 | 0.65 |
18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.312 | 0.39 | 0.40 |
19 | 19 | 19a | 19b | -1 | 1 | 1 | 4.541 | 0.38 | 0.39 |
20 | 20 | 20a | 20b | -1 | 1 | 1 | 2.717 | -0.15 | -0.12 |
21 | 21 | 21a | 21b | -1 | 1 | 1 | 5.627 | -0.43 | -0.38 |
22 | 22 | 22a | 22b | -1 | 1 | 1 | 7.097 | -0.41 | -0.37 |
MD | -0.16 | -0.14 | |||||||
MAD | 0.56 | 0.56 | |||||||
RMSD | 0.82 | 0.81 |