Density functional: X3LYP
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 | 4.88 | 4.55 | 8.01 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -19.88 | -12.00 | -9.92 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -2.81 | -3.15 | -2.80 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -46.93 | -25.12 | -20.12 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -10.56 | -9.12 | -6.82 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | -0.81 | -0.46 | -1.07 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -10.80 | -6.57 | -5.67 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 27.91 | 19.65 | 18.30 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -2.74 | -0.84 | 0.07 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -3.71 | -2.94 | -1.95 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -0.28 | 0.68 | 0.02 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | 0.12 | 0.08 | 0.03 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -2.80 | -2.47 | -1.48 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | -1.36 | -0.81 | 0.20 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -6.23 | -4.98 | -4.04 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 1.56 | 0.76 | 1.06 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -11.06 | -9.89 | -9.79 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -11.35 | -8.93 | -8.30 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | 2.83 | 2.25 | 3.15 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | -0.36 | -1.28 | -1.05 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -15.30 | -13.31 | -11.42 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 15.55 | 10.67 | 9.85 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -11.27 | -9.65 | -9.09 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -1.69 | -0.21 | 0.15 |
| MD | -4.46 | -3.05 | -2.20 | |||||
| MAD | 8.87 | 6.27 | 5.60 | |||||
| RMSD | 13.80 | 8.96 | 7.90 | |||||