Density functional: MN15
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(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | 1e | 1p1 | me | -1 | 1 | 1 | 23.43 | 1.94 | 1.95 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 0.88 | 0.89 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 3.37 | 3.38 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -1.94 | -1.93 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 0.75 | 0.75 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | 0.21 | 0.21 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | -2.25 | -2.24 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -0.27 | -0.27 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | 1.69 | 1.69 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 2.16 | 2.17 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | -0.40 | -0.39 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | -2.08 | -2.08 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | -3.82 | -3.80 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 1.65 | 1.66 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 0.69 | 0.70 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 3.46 | 3.46 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 0.01 | 0.02 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 4.74 | 4.75 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -0.78 | -0.77 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 1.55 | 1.56 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 1.91 | 1.92 |
| MD | 0.64 | 0.65 | |||||||
| MAD | 1.74 | 1.74 | |||||||
| RMSD | 2.14 | 2.14 | |||||||