Density functional: B97-1
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 | 5.31 | 7.34 | 7.32 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 4.09 | 6.69 | 6.56 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 6.66 | 7.89 | 7.95 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -0.77 | 0.90 | 0.95 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | -0.57 | -0.27 | -0.36 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | 0.35 | -0.12 | 0.25 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | 1.60 | 1.17 | 1.46 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -2.79 | -3.07 | -2.77 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | -1.72 | -1.54 | -1.53 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 2.34 | 4.03 | 4.05 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 2.29 | 4.25 | 3.88 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 3.29 | 3.22 | 2.68 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 1.33 | 3.81 | 3.48 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 5.21 | 7.08 | 7.05 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 4.33 | 6.91 | 6.77 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 5.01 | 6.44 | 6.32 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 2.17 | 4.32 | 4.65 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 6.08 | 7.23 | 7.24 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -2.72 | -0.20 | 0.61 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 2.23 | 3.22 | 4.67 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 3.08 | 3.84 | 6.04 |
| MD | 2.23 | 3.48 | 3.68 | |||||||
| MAD | 3.04 | 3.98 | 4.12 | |||||||
| RMSD | 3.53 | 4.73 | 4.84 | |||||||