Density functional: N12
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) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | 1e | 1p1 | me | -1 | 1 | 1 | 23.43 | 7.97 | 11.18 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 6.92 | 11.06 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 10.38 | 12.43 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | 3.41 | 6.26 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | -0.29 | 0.22 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | -1.29 | -1.95 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | -1.43 | -2.05 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -3.48 | -3.92 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | -1.57 | -1.27 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 3.77 | 6.45 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 2.67 | 5.75 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 3.67 | 3.49 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 2.88 | 6.84 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 8.31 | 11.30 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 8.03 | 12.19 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 8.88 | 11.22 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 3.97 | 7.46 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 12.20 | 14.07 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | 0.74 | 4.82 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 8.74 | 10.46 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 8.31 | 9.57 |
| MD | 4.42 | 6.46 | |||||||
| MAD | 5.19 | 7.33 | |||||||
| RMSD | 6.23 | 8.39 | |||||||