Density functional: B1P86
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 | 4.11 | 6.17 | 6.17 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 2.95 | 5.57 | 5.50 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 5.97 | 7.33 | 7.38 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -1.00 | 0.96 | 0.94 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 4.76 | 5.14 | 5.10 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | -0.91 | -1.26 | -1.07 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | -0.63 | -0.98 | -0.78 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -1.83 | -2.02 | -2.01 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | 3.88 | 4.21 | 4.08 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 2.54 | 4.26 | 4.33 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 0.16 | 2.10 | 1.89 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 0.01 | -0.20 | -0.57 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 0.26 | 2.82 | 2.61 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 3.94 | 5.85 | 5.82 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 3.02 | 5.66 | 5.59 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 5.53 | 7.04 | 6.98 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 2.49 | 4.78 | 4.95 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 5.59 | 6.78 | 6.80 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | 1.64 | 4.44 | 5.01 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 4.77 | 5.87 | 6.97 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 8.17 | 9.10 | 10.72 |
| MD | 2.64 | 3.98 | 4.12 | |||||||
| MAD | 3.06 | 4.41 | 4.54 | |||||||
| RMSD | 3.75 | 5.01 | 5.23 | |||||||