Density functional: TPSS
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 | 0.07 | -0.07 | -0.04 |
| 2 | C1 | C3 | -1 | 1 | 2.28 | 0.50 | 1.11 | 1.14 |
| 3 | C1 | C4 | -1 | 1 | 3.08 | 0.54 | 1.01 | 1.07 |
| 4 | C1 | C5 | -1 | 1 | 4.60 | 0.01 | 0.43 | 0.57 |
| 5 | C1 | C6 | -1 | 1 | 4.87 | -0.06 | 0.42 | 0.62 |
| 6 | C1 | C7 | -1 | 1 | 4.16 | 0.93 | 1.09 | 1.20 |
| 7 | C1 | C8 | -1 | 1 | 4.38 | 0.72 | 0.90 | 1.00 |
| 8 | C1 | C9 | -1 | 1 | 6.19 | -0.30 | 0.41 | 0.65 |
| 9 | C1 | C10 | -1 | 1 | 6.18 | 0.19 | 0.90 | 1.07 |
| 10 | C1 | C11 | -1 | 1 | 5.65 | 0.44 | 0.99 | 0.99 |
| 11 | C1 | C12 | -1 | 1 | 5.59 | 0.66 | 1.20 | 1.21 |
| 12 | C1 | C13 | -1 | 1 | 5.93 | 0.67 | 0.66 | 0.99 |
| 13 | C1 | C14 | -1 | 1 | 6.31 | -0.03 | 0.57 | 0.66 |
| 14 | C1 | C15 | -1 | 1 | 6.22 | 0.17 | 0.59 | 0.66 |
| 15 | G1 | G2 | -1 | 1 | 0.20 | 0.10 | -0.02 | -0.04 |
| 16 | G1 | G3 | -1 | 1 | 6.16 | -0.50 | -2.69 | -2.59 |
| 17 | G1 | G4 | -1 | 1 | 5.54 | -1.20 | -3.39 | -3.34 |
| MD | 0.17 | 0.24 | 0.34 | |||||
| MAD | 0.42 | 0.97 | 1.05 | |||||
| RMSD | 0.53 | 1.28 | 1.31 | |||||