Density functional: M11
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 | i1e | i1p | -1 | 1 | 71.01 | 5.66 | 5.65 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -1.00 | 0.26 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -1.81 | -1.81 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -0.85 | 2.92 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | 0.54 | 0.64 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | 6.61 | 6.37 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | 0.40 | 1.00 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | -3.43 | -4.64 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | 0.11 | 0.32 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -0.03 | 0.01 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | 8.54 | 8.55 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -1.34 | -1.26 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -1.35 | -1.21 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | -0.16 | -0.05 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -23.14 | -23.03 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 3.74 | 3.54 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | 3.12 | 3.32 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -2.59 | -2.35 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -2.44 | -2.39 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | -0.77 | -0.92 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -7.23 | -7.10 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 4.02 | 3.14 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -0.52 | -0.42 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -1.13 | -0.78 |
| MD | -0.63 | -0.43 | |||||
| MAD | 3.36 | 3.40 | |||||
| RMSD | 5.82 | 5.81 | |||||