Density functional: N12
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(0) | ||
---|---|---|---|---|---|---|---|
1 | C1 | C2 | -1 | 1 | 0.86 | 0.02 | -0.15 |
2 | C1 | C3 | -1 | 1 | 2.28 | 0.09 | 0.92 |
3 | C1 | C4 | -1 | 1 | 3.08 | 0.10 | 0.73 |
4 | C1 | C5 | -1 | 1 | 4.60 | -0.13 | 0.79 |
5 | C1 | C6 | -1 | 1 | 4.87 | -0.15 | 0.85 |
6 | C1 | C7 | -1 | 1 | 4.16 | 1.09 | 1.56 |
7 | C1 | C8 | -1 | 1 | 4.38 | 0.90 | 1.46 |
8 | C1 | C9 | -1 | 1 | 6.19 | -0.19 | 1.11 |
9 | C1 | C10 | -1 | 1 | 6.18 | 0.15 | 1.59 |
10 | C1 | C11 | -1 | 1 | 5.65 | 0.45 | 1.52 |
11 | C1 | C12 | -1 | 1 | 5.59 | 0.67 | 1.69 |
12 | C1 | C13 | -1 | 1 | 5.93 | 0.56 | 0.85 |
13 | C1 | C14 | -1 | 1 | 6.31 | 0.08 | 1.41 |
14 | C1 | C15 | -1 | 1 | 6.22 | 0.30 | 1.27 |
15 | G1 | G2 | -1 | 1 | 0.20 | -0.15 | -0.38 |
16 | G1 | G3 | -1 | 1 | 6.16 | 0.22 | -3.09 |
17 | G1 | G4 | -1 | 1 | 5.54 | -1.24 | -4.19 |
MD | 0.16 | 0.47 | |||||
MAD | 0.38 | 1.39 | |||||
RMSD | 0.53 | 1.68 |