Density functional: MN12L
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 | 0.27 | 0.30 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -7.10 | -5.03 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -1.56 | -1.54 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -2.02 | 3.94 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -5.12 | -4.83 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | 2.93 | 2.55 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -2.34 | -1.32 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 20.95 | 18.80 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -1.64 | -1.22 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -1.43 | -1.30 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -4.97 | -4.96 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.64 | -0.56 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | 1.35 | 1.62 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | -0.10 | 0.12 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -8.18 | -7.95 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 5.65 | 5.36 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -5.25 | -4.97 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -9.33 | -8.84 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -0.75 | -0.72 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | -0.75 | -1.01 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -8.14 | -7.78 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 6.66 | 5.26 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -5.68 | -5.44 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -3.01 | -2.43 |
| MD | -1.26 | -0.91 | |||||
| MAD | 4.41 | 4.08 | |||||
| RMSD | 6.24 | 5.70 | |||||