Density functional: OPBE
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 | 4.30 | 10.96 | 13.02 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 2.75 | 10.92 | 12.91 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 10.02 | 14.58 | 16.18 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | 1.28 | 6.82 | 7.96 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 1.44 | 2.57 | 3.07 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | -3.06 | -4.22 | -3.84 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | -6.23 | -8.22 | -7.14 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -2.68 | -3.52 | -2.60 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | 0.94 | 1.64 | 2.59 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 4.16 | 9.95 | 11.77 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | -0.06 | 6.76 | 7.18 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 5.46 | 4.68 | 2.99 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 3.98 | 11.82 | 13.13 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 4.99 | 11.17 | 13.14 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 4.13 | 12.25 | 14.13 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 7.27 | 12.05 | 13.67 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 2.75 | 9.88 | 12.66 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 10.79 | 14.48 | 16.14 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | 3.89 | 12.83 | 17.50 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 3.29 | 7.67 | 12.24 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 6.67 | 10.96 | 19.37 |
| MD | 3.15 | 7.43 | 9.34 | |||||||
| MAD | 4.29 | 8.95 | 10.63 | |||||||
| RMSD | 5.06 | 9.72 | 11.82 | |||||||