Density functional: BPBE
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) | D3(BJ) | ||
---|---|---|---|---|---|---|---|---|
1 | C1 | C2 | -1 | 1 | 0.86 | 0.05 | -0.15 | -0.11 |
2 | C1 | C3 | -1 | 1 | 2.28 | 0.25 | 1.23 | 1.29 |
3 | C1 | C4 | -1 | 1 | 3.08 | 0.30 | 1.05 | 1.16 |
4 | C1 | C5 | -1 | 1 | 4.60 | -0.36 | 0.53 | 0.58 |
5 | C1 | C6 | -1 | 1 | 4.87 | -0.49 | 0.48 | 0.62 |
6 | C1 | C7 | -1 | 1 | 4.16 | 0.72 | 1.18 | 1.20 |
7 | C1 | C8 | -1 | 1 | 4.38 | 0.45 | 0.99 | 0.96 |
8 | C1 | C9 | -1 | 1 | 6.19 | -1.02 | 0.26 | 0.54 |
9 | C1 | C10 | -1 | 1 | 6.18 | -0.52 | 0.85 | 0.94 |
10 | C1 | C11 | -1 | 1 | 5.65 | -0.05 | 1.09 | 0.90 |
11 | C1 | C12 | -1 | 1 | 5.59 | 0.23 | 1.33 | 1.17 |
12 | C1 | C13 | -1 | 1 | 5.93 | 0.37 | 0.44 | 0.91 |
13 | C1 | C14 | -1 | 1 | 6.31 | -0.65 | 0.57 | 0.49 |
14 | C1 | C15 | -1 | 1 | 6.22 | -0.41 | 0.42 | 0.44 |
15 | G1 | G2 | -1 | 1 | 0.20 | 0.25 | -0.02 | -0.00 |
16 | G1 | G3 | -1 | 1 | 6.16 | 1.01 | -2.85 | -2.42 |
17 | G1 | G4 | -1 | 1 | 5.54 | -0.19 | -3.87 | -3.71 |
MD | 0.00 | 0.21 | 0.29 | |||||
MAD | 0.43 | 1.02 | 1.03 | |||||
RMSD | 0.51 | 1.39 | 1.34 |