Density functional: MPWB1K
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 | 5.25 | 6.61 | 6.29 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 4.15 | 5.91 | 5.45 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 6.59 | 7.47 | 7.29 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -2.67 | -1.46 | -1.66 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 2.30 | 2.51 | 2.44 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | 0.90 | 0.60 | 0.84 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | -3.08 | -3.32 | -3.12 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -0.36 | -0.55 | -0.45 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | 2.59 | 2.72 | 2.65 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 4.06 | 5.19 | 4.95 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 1.26 | 2.58 | 2.11 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 0.43 | 0.39 | 0.14 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 1.18 | 2.88 | 2.37 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 4.96 | 6.26 | 5.92 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 3.96 | 5.75 | 5.30 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 4.27 | 5.26 | 4.98 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 1.71 | 3.17 | 2.99 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 2.92 | 3.71 | 3.52 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | 4.06 | 5.77 | 5.79 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 2.89 | 3.58 | 4.12 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 12.45 | 12.96 | 13.80 |
| MD | 2.85 | 3.71 | 3.61 | |||||||
| MAD | 3.43 | 4.22 | 4.10 | |||||||
| RMSD | 4.29 | 5.08 | 5.04 | |||||||