Density functional: PBE1KCIS
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 | 5.23 | 7.44 | 7.40 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 3.56 | 6.40 | 6.24 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 8.76 | 10.10 | 10.13 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -0.27 | 1.55 | 1.58 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 2.93 | 3.25 | 3.14 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | -0.72 | -1.24 | -0.82 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | -1.60 | -2.07 | -1.75 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -2.55 | -2.85 | -2.54 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | 1.82 | 2.01 | 1.99 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 4.17 | 6.02 | 6.02 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 1.05 | 3.19 | 2.75 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 1.08 | 1.00 | 0.41 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 1.30 | 4.00 | 3.62 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 5.16 | 7.20 | 7.15 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 3.76 | 6.58 | 6.41 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 5.11 | 6.67 | 6.50 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 2.48 | 4.84 | 5.19 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 6.83 | 8.09 | 8.07 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | 2.71 | 5.46 | 6.34 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 6.32 | 7.39 | 9.01 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 6.63 | 7.46 | 9.86 |
| MD | 3.04 | 4.41 | 4.61 | |||||||
| MAD | 3.53 | 4.99 | 5.09 | |||||||
| RMSD | 4.20 | 5.61 | 5.88 | |||||||