Density functional: BPBE
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 | 4.23 | 7.94 | 8.21 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 2.73 | 7.46 | 7.61 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 8.19 | 10.56 | 10.82 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | 1.73 | 5.03 | 5.16 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | -1.07 | -0.42 | -0.45 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | -2.16 | -2.92 | -2.50 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | -1.37 | -2.03 | -1.78 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -3.59 | -3.92 | -3.81 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | -2.19 | -1.63 | -1.79 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 1.40 | 4.50 | 4.88 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 0.92 | 4.48 | 4.25 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 5.13 | 4.90 | 3.99 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 1.87 | 6.45 | 6.25 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 4.84 | 8.27 | 8.46 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 3.95 | 8.66 | 8.74 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 6.03 | 8.69 | 8.80 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 1.50 | 5.48 | 6.24 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 9.35 | 11.45 | 11.69 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -3.42 | 1.50 | 3.03 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 4.13 | 5.84 | 8.34 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | -0.47 | 1.04 | 4.73 |
| MD | 1.99 | 4.35 | 4.80 | |||||||
| MAD | 3.35 | 5.39 | 5.79 | |||||||
| RMSD | 4.07 | 6.21 | 6.53 | |||||||