Density functional: BMK
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 | 2.72 | 5.40 | 4.77 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 2.21 | 5.66 | 4.77 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 3.88 | 5.53 | 5.20 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -1.38 | 0.87 | 0.47 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 1.68 | 2.07 | 1.92 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | 1.06 | 0.44 | 0.94 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | -0.10 | -0.65 | -0.23 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -1.31 | -1.68 | -1.45 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | 1.35 | 1.58 | 1.45 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 3.76 | 6.00 | 5.52 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 1.20 | 3.81 | 2.85 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 3.42 | 3.33 | 2.80 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 2.23 | 5.54 | 4.50 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 2.62 | 5.13 | 4.49 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 2.28 | 5.74 | 4.82 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 2.69 | 4.60 | 4.05 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | -0.69 | 2.18 | 1.85 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 2.30 | 3.83 | 3.49 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | 0.84 | 4.19 | 4.26 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | -3.10 | -1.78 | -0.65 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 5.51 | 6.52 | 8.32 |
| MD | 1.58 | 3.25 | 3.05 | |||||||
| MAD | 2.21 | 3.64 | 3.28 | |||||||
| RMSD | 2.53 | 4.13 | 3.85 | |||||||