Density functional: M11
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 | -0.03 | -0.05 |
2 | C1 | C3 | -1 | 1 | 2.28 | 0.23 | 0.27 |
3 | C1 | C4 | -1 | 1 | 3.08 | 0.13 | 0.15 |
4 | C1 | C5 | -1 | 1 | 4.60 | 0.80 | 0.81 |
5 | C1 | C6 | -1 | 1 | 4.87 | 0.81 | 0.84 |
6 | C1 | C7 | -1 | 1 | 4.16 | 0.03 | 0.00 |
7 | C1 | C8 | -1 | 1 | 4.38 | 0.10 | 0.06 |
8 | C1 | C9 | -1 | 1 | 6.19 | 1.30 | 1.34 |
9 | C1 | C10 | -1 | 1 | 6.18 | 1.30 | 1.33 |
10 | C1 | C11 | -1 | 1 | 5.65 | 0.49 | 0.48 |
11 | C1 | C12 | -1 | 1 | 5.59 | 0.44 | 0.44 |
12 | C1 | C13 | -1 | 1 | 5.93 | 1.29 | 1.29 |
13 | C1 | C14 | -1 | 1 | 6.31 | 1.02 | 1.04 |
14 | C1 | C15 | -1 | 1 | 6.22 | 0.78 | 0.79 |
15 | G1 | G2 | -1 | 1 | 0.20 | -0.23 | -0.23 |
16 | G1 | G3 | -1 | 1 | 6.16 | -2.81 | -2.90 |
17 | G1 | G4 | -1 | 1 | 5.54 | -1.41 | -1.52 |
MD | 0.25 | 0.24 | |||||
MAD | 0.78 | 0.80 | |||||
RMSD | 1.04 | 1.07 |