Density functional: XLYP
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 | 3.67 | 5.08 | 11.02 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -32.01 | -20.85 | -16.22 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -7.93 | -8.55 | -7.61 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -71.24 | -39.00 | -29.27 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -20.33 | -17.78 | -13.17 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | -8.20 | -7.69 | -7.97 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -17.14 | -11.14 | -8.98 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 43.47 | 33.24 | 30.83 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -4.55 | -1.41 | 0.19 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -4.84 | -3.62 | -1.44 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -3.89 | -2.55 | -3.26 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | 0.32 | 0.39 | 0.11 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -3.47 | -2.73 | -0.86 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | -1.64 | -0.52 | 1.16 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -6.23 | -4.27 | -1.98 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | -1.08 | -1.73 | -0.72 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -19.79 | -18.32 | -17.54 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -14.66 | -10.92 | -10.07 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | 5.51 | 4.87 | 6.80 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | -0.75 | -1.78 | -1.36 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -24.17 | -21.15 | -16.75 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 22.82 | 16.27 | 14.44 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -18.41 | -16.28 | -14.70 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -2.88 | -0.75 | -0.32 |
| MD | -7.81 | -5.47 | -3.65 | |||||
| MAD | 14.12 | 10.45 | 9.03 | |||||
| RMSD | 21.45 | 14.67 | 12.50 | |||||