Density functional: PBE
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 | 7.95 | 9.39 | 9.91 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 6.34 | 8.17 | 8.71 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 11.77 | 12.75 | 13.12 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | 4.95 | 6.39 | 6.66 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | -0.36 | -0.08 | -0.02 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | -2.18 | -2.39 | -2.35 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | -2.00 | -2.23 | -2.19 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -3.85 | -3.98 | -3.94 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | -1.58 | -1.35 | -1.32 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 4.64 | 5.85 | 6.36 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 3.91 | 5.26 | 5.58 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 4.63 | 4.45 | 4.09 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 4.94 | 6.74 | 7.12 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 8.47 | 9.80 | 10.27 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 7.47 | 9.34 | 9.83 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 9.20 | 10.28 | 10.59 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 4.57 | 6.20 | 6.84 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 13.00 | 13.85 | 14.16 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | 1.14 | 3.13 | 4.28 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 8.05 | 8.89 | 10.01 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 4.07 | 4.75 | 6.55 |
| MD | 4.53 | 5.49 | 5.92 | |||||||
| MAD | 5.48 | 6.44 | 6.85 | |||||||
| RMSD | 6.40 | 7.38 | 7.81 | |||||||