Density functional: B98
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 | 1.10 | 1.65 | 4.46 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -14.36 | -7.13 | -5.17 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -1.91 | -2.20 | -1.80 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -35.46 | -14.97 | -10.78 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -5.71 | -4.12 | -1.99 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | 1.30 | 2.03 | 1.15 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -8.11 | -4.22 | -3.37 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 21.30 | 14.04 | 12.93 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -3.64 | -1.37 | -0.95 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -2.33 | -1.63 | -0.57 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -0.89 | 0.18 | -0.59 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.17 | -0.13 | -0.26 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -2.02 | -1.37 | -0.62 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | -0.81 | -0.24 | 0.72 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | 5.55 | 6.88 | 7.76 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 0.55 | 0.08 | 0.33 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -8.08 | -7.17 | -6.85 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -10.54 | -7.97 | -7.79 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | 1.99 | 1.05 | 2.51 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | 0.14 | -0.61 | -0.40 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -9.59 | -7.39 | -5.69 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 12.80 | 8.49 | 7.65 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -8.90 | -7.45 | -6.86 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -2.50 | -1.07 | -0.90 |
| MD | -2.93 | -1.44 | -0.71 | |||||
| MAD | 6.66 | 4.31 | 3.84 | |||||
| RMSD | 10.41 | 6.03 | 5.27 | |||||