Density functional: X3LYP
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 | 1.82 | 4.12 | 4.46 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 0.66 | 3.58 | 3.92 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 3.07 | 4.59 | 4.78 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -2.70 | -0.62 | -0.43 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 0.97 | 1.40 | 1.30 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | 0.45 | -0.04 | 0.28 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | 3.02 | 2.61 | 2.80 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -2.85 | -3.02 | -2.92 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | -0.49 | -0.07 | -0.27 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | -1.90 | 0.07 | 0.38 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | -1.51 | 0.79 | 0.63 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 2.72 | 2.59 | 1.92 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | -3.28 | -0.40 | -0.42 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 1.75 | 3.87 | 4.16 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 0.85 | 3.76 | 4.06 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 2.08 | 3.70 | 3.85 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | -1.22 | 1.19 | 2.02 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 2.96 | 4.21 | 4.50 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -9.16 | -6.01 | -4.79 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 1.53 | 2.51 | 4.62 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | -1.84 | -0.88 | 1.90 |
| MD | -0.15 | 1.33 | 1.75 | |||||||
| MAD | 2.23 | 2.38 | 2.59 | |||||||
| RMSD | 2.85 | 2.94 | 3.10 | |||||||