Density functional: ωB97X-V
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. | ωB97X-V | ||||
|---|---|---|---|---|---|---|---|---|
| 1 | 1e | 1p1 | me | -1 | 1 | 1 | 23.43 | 5.44 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 4.69 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 5.62 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -1.48 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 3.74 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | 1.32 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | -2.11 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -0.71 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | 3.82 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 4.56 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 1.82 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 1.07 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 3.15 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 5.47 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 4.73 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 5.28 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 2.04 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 4.35 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | 5.28 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 0.01 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 7.35 |
| MD | 3.12 | |||||||
| MAD | 3.53 | |||||||
| RMSD | 4.03 | |||||||