Density functional: B3LYP
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 | 4.45 | 4.45 | 8.20 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -21.88 | -12.90 | -10.41 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -3.41 | -3.81 | -3.54 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -51.10 | -26.30 | -20.15 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -11.67 | -10.11 | -7.42 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | -1.43 | -1.41 | -1.59 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -11.77 | -7.15 | -5.84 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 29.63 | 20.46 | 19.03 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -3.22 | -0.77 | -0.09 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -3.80 | -3.12 | -1.78 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -0.45 | 0.45 | -0.05 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | 0.11 | 0.17 | 0.00 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -2.80 | -2.32 | -1.49 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | -1.50 | -0.69 | 0.28 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -6.49 | -5.09 | -3.97 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 1.09 | 0.31 | 0.59 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -11.84 | -10.78 | -10.35 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -11.65 | -8.85 | -8.20 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | 2.93 | 2.23 | 3.30 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | -0.29 | -1.39 | -1.05 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -16.26 | -14.05 | -11.98 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 16.86 | 11.01 | 10.34 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -11.99 | -10.33 | -9.43 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -2.11 | -0.33 | -0.03 |
| MD | -4.94 | -3.35 | -2.32 | |||||
| MAD | 9.53 | 6.60 | 5.80 | |||||
| RMSD | 14.91 | 9.43 | 8.15 | |||||