Density functional: revTPSS
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 | 0.04 | -0.07 | -0.05 |
| 2 | C1 | C3 | -1 | 1 | 2.28 | 0.65 | 1.17 | 1.23 |
| 3 | C1 | C4 | -1 | 1 | 3.08 | 0.70 | 1.10 | 1.18 |
| 4 | C1 | C5 | -1 | 1 | 4.60 | 0.48 | 1.00 | 0.98 |
| 5 | C1 | C6 | -1 | 1 | 4.87 | 0.46 | 1.06 | 1.07 |
| 6 | C1 | C7 | -1 | 1 | 4.16 | 1.05 | 1.28 | 1.30 |
| 7 | C1 | C8 | -1 | 1 | 4.38 | 0.89 | 1.16 | 1.14 |
| 8 | C1 | C9 | -1 | 1 | 6.19 | 0.21 | 1.00 | 1.06 |
| 9 | C1 | C10 | -1 | 1 | 6.18 | 0.71 | 1.58 | 1.51 |
| 10 | C1 | C11 | -1 | 1 | 5.65 | 0.59 | 1.18 | 1.09 |
| 11 | C1 | C12 | -1 | 1 | 5.59 | 0.78 | 1.36 | 1.28 |
| 12 | C1 | C13 | -1 | 1 | 5.93 | 1.15 | 1.34 | 1.44 |
| 13 | C1 | C14 | -1 | 1 | 6.31 | 0.37 | 1.16 | 0.99 |
| 14 | C1 | C15 | -1 | 1 | 6.22 | 0.48 | 1.06 | 0.93 |
| 15 | G1 | G2 | -1 | 1 | 0.20 | 0.05 | -0.07 | -0.08 |
| 16 | G1 | G3 | -1 | 1 | 6.16 | -0.93 | -2.90 | -2.80 |
| 17 | G1 | G4 | -1 | 1 | 5.54 | -1.07 | -2.85 | -2.98 |
| MD | 0.39 | 0.56 | 0.55 | |||||
| MAD | 0.62 | 1.26 | 1.24 | |||||
| RMSD | 0.71 | 1.44 | 1.43 | |||||