Density functional: B3P86
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 | 4.17 | 6.29 | 6.35 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 2.88 | 5.58 | 5.57 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 6.39 | 7.78 | 7.86 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -0.14 | 1.86 | 1.87 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 4.27 | 4.66 | 4.62 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | -0.84 | -1.21 | -1.01 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | -0.35 | -0.72 | -0.52 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -2.31 | -2.51 | -2.49 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | 3.21 | 3.53 | 3.42 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 2.25 | 4.02 | 4.14 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 0.49 | 2.50 | 2.31 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 0.81 | 0.60 | 0.20 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 0.08 | 2.72 | 2.55 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 4.09 | 6.05 | 6.07 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 3.09 | 5.82 | 5.78 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 5.57 | 7.13 | 7.09 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 2.29 | 4.65 | 4.88 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 6.78 | 8.01 | 8.06 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -0.03 | 2.84 | 3.51 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 5.01 | 6.15 | 7.32 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 6.06 | 7.01 | 8.77 |
| MD | 2.56 | 3.94 | 4.11 | |||||||
| MAD | 2.91 | 4.36 | 4.49 | |||||||
| RMSD | 3.64 | 4.93 | 5.16 | |||||||