Density functional: PBEhPBE
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 | 7.27 | 9.09 | 8.99 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 5.68 | 8.03 | 7.84 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 10.97 | 12.13 | 12.06 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | 4.40 | 6.00 | 5.93 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | -0.60 | -0.31 | -0.43 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | -2.13 | -2.52 | -2.20 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | -1.64 | -1.97 | -1.74 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -3.92 | -4.18 | -4.01 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | -1.86 | -1.69 | -1.80 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 3.97 | 5.48 | 5.44 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 3.47 | 5.23 | 4.82 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 4.63 | 4.56 | 4.10 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 4.32 | 6.58 | 6.20 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 7.80 | 9.52 | 9.36 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 6.81 | 9.19 | 8.95 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 8.57 | 9.89 | 9.68 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 4.09 | 6.04 | 6.26 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 12.18 | 13.24 | 13.17 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -0.21 | 2.07 | 2.69 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 7.71 | 8.63 | 9.88 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 2.62 | 3.31 | 5.09 |
| MD | 4.01 | 5.16 | 5.25 | |||||||
| MAD | 4.99 | 6.17 | 6.22 | |||||||
| RMSD | 5.90 | 7.09 | 7.12 | |||||||