Density functional: DSD-BLYP
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 | -4.46 | -3.55 | -3.34 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | -4.57 | -3.39 | -3.20 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | -2.50 | -1.91 | -1.77 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -4.76 | -3.95 | -3.82 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | -2.58 | -2.43 | -2.46 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | -0.55 | -0.75 | -0.61 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | 1.26 | 1.10 | 1.19 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | 0.98 | 0.85 | 1.01 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | -3.96 | -3.87 | -3.83 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | -1.86 | -1.10 | -0.90 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | -1.56 | -0.68 | -0.68 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | -1.68 | -1.72 | -2.02 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | -4.12 | -2.98 | -2.93 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | -4.77 | -3.90 | -3.73 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | -4.79 | -3.60 | -3.44 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | -1.04 | -0.38 | -0.31 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | -1.13 | -0.15 | 0.25 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | -1.33 | -0.80 | -0.69 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -2.96 | -1.82 | -1.11 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | -0.72 | -0.25 | 0.63 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | -0.99 | -0.65 | 0.69 |
| MD | -2.29 | -1.71 | -1.48 | |||||||
| MAD | 2.50 | 1.90 | 1.84 | |||||||
| RMSD | 2.93 | 2.32 | 2.24 | |||||||