Density functional: XLYP
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 | 0.72 | 4.20 | 5.42 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | -0.62 | 3.80 | 5.08 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 2.99 | 5.26 | 6.01 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -1.81 | 1.21 | 1.89 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | -2.14 | -1.58 | -1.74 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | -0.39 | -1.15 | -0.60 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | 4.35 | 3.53 | 4.04 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -4.64 | -5.10 | -4.19 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | -4.02 | -3.66 | -3.35 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | -5.01 | -1.97 | -1.01 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | -1.64 | 1.95 | 2.02 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 7.96 | 7.70 | 6.50 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | -3.37 | 0.93 | 1.46 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 1.37 | 4.57 | 5.73 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 0.59 | 4.98 | 6.17 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 0.87 | 3.31 | 3.89 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | -3.64 | 0.06 | 2.21 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 4.17 | 6.07 | 6.89 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -18.43 | -13.81 | -10.64 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | -1.16 | 0.63 | 4.70 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | -14.23 | -12.66 | -6.61 |
| MD | -1.81 | 0.39 | 1.61 | |||||||
| MAD | 4.01 | 4.20 | 4.29 | |||||||
| RMSD | 5.99 | 5.48 | 4.93 | |||||||