Density functional: PBE0
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 | 5.89 | 7.40 | 7.60 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 4.71 | 6.65 | 6.80 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 8.18 | 9.19 | 9.34 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | 0.32 | 1.80 | 1.87 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 2.02 | 2.30 | 2.31 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | -1.10 | -1.35 | -1.24 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | -2.04 | -2.30 | -2.19 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -1.83 | -2.01 | -1.94 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | 1.23 | 1.42 | 1.42 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 4.69 | 5.95 | 6.18 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 1.68 | 3.11 | 3.12 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 0.19 | 0.04 | -0.28 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 2.48 | 4.37 | 4.40 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 5.69 | 7.09 | 7.25 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 4.81 | 6.79 | 6.90 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 7.09 | 8.22 | 8.29 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 4.15 | 5.85 | 6.16 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 7.15 | 8.05 | 8.15 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | 5.26 | 7.27 | 8.02 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 6.64 | 7.54 | 8.40 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 11.47 | 12.14 | 13.61 |
| MD | 3.75 | 4.74 | 4.96 | |||||||
| MAD | 4.22 | 5.28 | 5.50 | |||||||
| RMSD | 5.10 | 6.13 | 6.45 | |||||||