Density functional: MN12L
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 | C1 | C2 | -1 | 1 | 0.86 | 0.09 | 0.05 |
2 | C1 | C3 | -1 | 1 | 2.28 | 0.05 | 0.13 |
3 | C1 | C4 | -1 | 1 | 3.08 | 0.03 | 0.07 |
4 | C1 | C5 | -1 | 1 | 4.60 | 0.88 | 0.92 |
5 | C1 | C6 | -1 | 1 | 4.87 | 1.06 | 1.13 |
6 | C1 | C7 | -1 | 1 | 4.16 | -0.35 | -0.39 |
7 | C1 | C8 | -1 | 1 | 4.38 | -0.41 | -0.45 |
8 | C1 | C9 | -1 | 1 | 6.19 | 0.99 | 1.08 |
9 | C1 | C10 | -1 | 1 | 6.18 | 1.03 | 1.12 |
10 | C1 | C11 | -1 | 1 | 5.65 | -0.15 | -0.14 |
11 | C1 | C12 | -1 | 1 | 5.59 | -0.10 | -0.09 |
12 | C1 | C13 | -1 | 1 | 5.93 | 1.67 | 1.69 |
13 | C1 | C14 | -1 | 1 | 6.31 | 0.42 | 0.48 |
14 | C1 | C15 | -1 | 1 | 6.22 | -0.07 | -0.05 |
15 | G1 | G2 | -1 | 1 | 0.20 | -0.14 | -0.14 |
16 | G1 | G3 | -1 | 1 | 6.16 | -2.12 | -2.35 |
17 | G1 | G4 | -1 | 1 | 5.54 | -0.07 | -0.31 |
MD | 0.17 | 0.16 | |||||
MAD | 0.57 | 0.62 | |||||
RMSD | 0.83 | 0.90 |