Density functional: LC-ωhPBE
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 | 1e | 1p1 | me | -1 | 1 | 1 | 23.43 | 2.21 | 4.11 | 4.17 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 1.11 | 3.55 | 3.51 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 4.21 | 5.45 | 5.51 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -1.09 | 0.66 | 0.64 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 6.26 | 6.57 | 6.54 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | -0.10 | -0.47 | -0.24 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | -4.29 | -4.66 | -4.46 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | 0.36 | 0.06 | 0.26 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | 6.98 | 7.13 | 7.16 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 6.32 | 7.91 | 8.01 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | -0.31 | 1.52 | 1.30 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | -2.08 | -2.22 | -2.65 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 2.09 | 4.44 | 4.25 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 2.38 | 4.15 | 4.17 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 1.17 | 3.66 | 3.56 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 4.27 | 5.67 | 5.61 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 0.36 | 2.44 | 2.72 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 4.21 | 5.33 | 5.36 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | 10.65 | 13.05 | 13.85 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 0.85 | 1.95 | 3.01 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 11.32 | 12.10 | 13.93 |
| MD | 2.71 | 3.92 | 4.11 | |||||||
| MAD | 3.46 | 4.62 | 4.81 | |||||||
| RMSD | 4.71 | 5.70 | 6.01 | |||||||