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 | i1e | i1p | -1 | 1 | 71.01 | -7.61 | -7.07 | -5.62 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -3.81 | 4.61 | 4.56 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -0.39 | -0.72 | -0.38 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -12.95 | 11.01 | 9.75 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | 1.30 | 3.07 | 4.11 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | 6.35 | 7.16 | 5.84 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -2.18 | 2.29 | 2.11 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 2.78 | -5.59 | -5.97 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -3.55 | -0.97 | -1.24 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -2.39 | -1.61 | -1.07 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | 4.43 | 5.65 | 4.63 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.90 | -0.82 | -0.94 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -1.17 | -0.44 | -0.07 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | -1.66 | -1.02 | -0.41 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | 14.57 | 16.07 | 16.25 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | -0.62 | -1.21 | -1.32 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | 0.64 | 1.72 | 1.66 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -5.06 | -2.17 | -2.48 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -2.50 | -3.55 | -2.38 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | 0.30 | -0.55 | -0.43 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -2.22 | 0.25 | 0.76 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 7.50 | 2.42 | 2.51 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -4.42 | -2.79 | -2.68 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -2.15 | -0.49 | -0.44 |
| MD | -0.65 | 1.05 | 1.11 | |||||
| MAD | 3.81 | 3.47 | 3.23 | |||||
| RMSD | 5.28 | 5.09 | 4.82 | |||||