Density functional: B1B95
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 | -2.57 | -2.31 | -0.16 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -10.18 | -2.44 | -1.59 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -1.66 | -1.93 | -1.66 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -24.57 | -2.44 | -1.35 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -2.39 | -0.90 | 0.67 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | 4.85 | 5.44 | 4.52 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -5.41 | -1.32 | -1.00 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 13.49 | 5.88 | 4.97 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -4.00 | -1.70 | -1.61 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -1.33 | -0.67 | 0.12 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -1.38 | -0.33 | -1.14 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.53 | -0.43 | -0.59 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -2.13 | -1.51 | -1.02 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | -0.84 | -0.22 | 0.48 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -6.62 | -5.32 | -4.81 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 2.15 | 1.59 | 1.60 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -1.35 | -0.36 | -0.27 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -9.96 | -7.46 | -7.35 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -3.74 | -4.61 | -3.51 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | 0.25 | -0.55 | -0.41 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -6.54 | -4.42 | -3.35 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 10.24 | 5.41 | 5.23 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -5.11 | -3.70 | -3.27 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -2.72 | -1.18 | -1.08 |
| MD | -2.59 | -1.06 | -0.69 | |||||
| MAD | 5.17 | 2.59 | 2.16 | |||||
| RMSD | 7.44 | 3.33 | 2.90 | |||||