Density functional: ωB97X-D3
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. | D3(0) | ||
|---|---|---|---|---|---|---|
| 1 | i1e | i1p | -1 | 1 | 71.01 | -1.61 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -1.13 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -0.74 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -8.14 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | 1.68 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | 4.38 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -0.63 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | -7.14 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -1.06 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -1.43 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | 6.86 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.63 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -2.62 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | -0.89 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -2.98 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | -0.46 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | 2.70 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -4.51 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -2.10 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | -0.53 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -3.43 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 4.74 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -2.45 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -0.53 |
| MD | -0.94 | |||||
| MAD | 2.64 | |||||
| RMSD | 3.44 | |||||