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 | 118 | 117 | 13 | -1 | 1 | 1 | -2.23 | -1.96 | -1.96 | ||
2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | -0.94 | -0.94 | ||
3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 1.80 | 1.80 | ||
4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | -2.19 | -2.19 | ||
5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -3.04 | -3.04 |
6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | -2.21 | -2.21 |
7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -4.56 | -4.56 | ||
8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -4.02 | -4.02 | ||
9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -3.79 | -3.79 | ||
10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -4.39 | -4.39 |
11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 6.98 | 6.98 |
12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | -0.82 | -0.82 | ||
13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -2.23 | -2.24 | ||
14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -1.83 | -1.84 |
15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -3.72 | -3.72 | ||
16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 0.32 | 0.32 |
17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | 0.27 | 0.27 | ||
18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | -2.53 | -2.53 |
19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | 0.51 | 0.51 |
20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 3.94 | 3.94 |
21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 5.07 | 5.07 |
22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -4.65 | -4.65 | ||
23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 1.29 | 1.29 | ||
24 | 25 | 94 | -3 | 1 | -154.04 | -2.14 | -2.15 | ||||
25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | -0.61 | -0.61 | ||
MD | -1.02 | -1.02 | |||||||||
MAD | 2.63 | 2.63 | |||||||||
RMSD | 3.13 | 3.13 |