Density functional: HCTH
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 | -0.03 | -0.18 | -0.13 |
| 2 | C1 | C3 | -1 | 1 | 2.28 | -1.14 | -0.32 | 0.00 |
| 3 | C1 | C4 | -1 | 1 | 3.08 | -1.14 | -0.49 | -0.10 |
| 4 | C1 | C5 | -1 | 1 | 4.60 | -2.44 | -1.36 | -0.95 |
| 5 | C1 | C6 | -1 | 1 | 4.87 | -2.47 | -1.37 | -0.88 |
| 6 | C1 | C7 | -1 | 1 | 4.16 | -1.50 | -0.85 | -0.42 |
| 7 | C1 | C8 | -1 | 1 | 4.38 | -1.79 | -1.02 | -0.61 |
| 8 | C1 | C9 | -1 | 1 | 6.19 | -3.79 | -2.39 | -1.61 |
| 9 | C1 | C10 | -1 | 1 | 6.18 | -3.70 | -2.17 | -1.61 |
| 10 | C1 | C11 | -1 | 1 | 5.65 | -2.58 | -1.31 | -1.02 |
| 11 | C1 | C12 | -1 | 1 | 5.59 | -2.32 | -1.12 | -0.83 |
| 12 | C1 | C13 | -1 | 1 | 5.93 | -1.85 | -1.55 | -0.81 |
| 13 | C1 | C14 | -1 | 1 | 6.31 | -3.29 | -1.83 | -1.53 |
| 14 | C1 | C15 | -1 | 1 | 6.22 | -3.21 | -2.14 | -1.63 |
| 15 | G1 | G2 | -1 | 1 | 0.20 | 0.71 | 0.41 | 0.30 |
| 16 | G1 | G3 | -1 | 1 | 6.16 | 5.53 | 1.92 | 2.16 |
| 17 | G1 | G4 | -1 | 1 | 5.54 | 4.09 | 0.95 | 1.15 |
| MD | -1.23 | -0.87 | -0.50 | |||||
| MAD | 2.45 | 1.26 | 0.93 | |||||
| RMSD | 2.79 | 1.42 | 1.11 | |||||