Density functional: B97-D3
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. | D3(0) | D3(BJ) | ||
---|---|---|---|---|---|---|---|
1 | C1 | C2 | -1 | 1 | 0.86 | -0.15 | -0.15 |
2 | C1 | C3 | -1 | 1 | 2.28 | 0.73 | 0.83 |
3 | C1 | C4 | -1 | 1 | 3.08 | 0.58 | 0.68 |
4 | C1 | C5 | -1 | 1 | 4.60 | 0.03 | -0.06 |
5 | C1 | C6 | -1 | 1 | 4.87 | 0.02 | -0.00 |
6 | C1 | C7 | -1 | 1 | 4.16 | 0.52 | 0.52 |
7 | C1 | C8 | -1 | 1 | 4.38 | 0.32 | 0.27 |
8 | C1 | C9 | -1 | 1 | 6.19 | -0.47 | -0.40 |
9 | C1 | C10 | -1 | 1 | 6.18 | -0.07 | -0.12 |
10 | C1 | C11 | -1 | 1 | 5.65 | 0.17 | 0.09 |
11 | C1 | C12 | -1 | 1 | 5.59 | 0.40 | 0.36 |
12 | C1 | C13 | -1 | 1 | 5.93 | -0.11 | 0.03 |
13 | C1 | C14 | -1 | 1 | 6.31 | -0.12 | -0.29 |
14 | C1 | C15 | -1 | 1 | 6.22 | -0.39 | -0.46 |
15 | G1 | G2 | -1 | 1 | 0.20 | 0.08 | 0.12 |
16 | G1 | G3 | -1 | 1 | 6.16 | -1.28 | -0.99 |
17 | G1 | G4 | -1 | 1 | 5.54 | -1.98 | -2.24 |
MD | -0.10 | -0.11 | |||||
MAD | 0.44 | 0.45 | |||||
RMSD | 0.66 | 0.69 |