Density functional: RPBE
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 | 2.36 | 6.44 | 9.47 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 1.15 | 6.20 | 9.26 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 5.81 | 8.62 | 10.90 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -1.09 | 2.43 | 4.12 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | -1.53 | -0.86 | -0.72 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | -2.16 | -2.90 | -2.43 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | -0.58 | -1.87 | -0.78 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -3.81 | -4.39 | -2.66 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | -2.78 | -2.42 | -1.03 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | -0.85 | 2.77 | 5.15 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | -0.49 | 3.85 | 4.82 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 7.08 | 6.54 | 4.84 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 0.94 | 5.81 | 7.69 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 2.94 | 6.71 | 9.70 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 2.33 | 7.36 | 10.33 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 3.90 | 6.80 | 8.90 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | -0.33 | 4.08 | 8.12 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 5.91 | 8.14 | 10.34 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -8.25 | -2.70 | 2.93 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 0.09 | 2.77 | 8.42 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | -6.27 | -3.75 | 6.45 |
| MD | 0.21 | 2.84 | 5.42 | |||||||
| MAD | 2.89 | 4.64 | 6.15 | |||||||
| RMSD | 3.75 | 5.14 | 7.01 | |||||||