Density functional: B1LYP
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 | 0.06 | -0.08 | -0.06 |
2 | C1 | C3 | -1 | 1 | 2.28 | -0.65 | 0.03 | 0.12 |
3 | C1 | C4 | -1 | 1 | 3.08 | -0.58 | -0.07 | 0.05 |
4 | C1 | C5 | -1 | 1 | 4.60 | -1.08 | -0.32 | -0.33 |
5 | C1 | C6 | -1 | 1 | 4.87 | -1.18 | -0.35 | -0.33 |
6 | C1 | C7 | -1 | 1 | 4.16 | -0.31 | 0.07 | 0.06 |
7 | C1 | C8 | -1 | 1 | 4.38 | -0.45 | -0.01 | -0.07 |
8 | C1 | C9 | -1 | 1 | 6.19 | -1.62 | -0.54 | -0.38 |
9 | C1 | C10 | -1 | 1 | 6.18 | -1.44 | -0.26 | -0.32 |
10 | C1 | C11 | -1 | 1 | 5.65 | -0.87 | -0.00 | -0.13 |
11 | C1 | C12 | -1 | 1 | 5.59 | -0.73 | 0.10 | -0.01 |
12 | C1 | C13 | -1 | 1 | 5.93 | -0.84 | -0.59 | -0.41 |
13 | C1 | C14 | -1 | 1 | 6.31 | -1.14 | -0.05 | -0.27 |
14 | C1 | C15 | -1 | 1 | 6.22 | -0.98 | -0.18 | -0.29 |
15 | G1 | G2 | -1 | 1 | 0.20 | 0.11 | -0.08 | -0.09 |
16 | G1 | G3 | -1 | 1 | 6.16 | 2.21 | -0.48 | -0.44 |
17 | G1 | G4 | -1 | 1 | 5.54 | 1.21 | -1.18 | -1.47 |
MD | -0.49 | -0.24 | -0.26 | |||||
MAD | 0.91 | 0.26 | 0.28 | |||||
RMSD | 1.06 | 0.39 | 0.43 |