Density functional: PWPB95
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 | -1.54 | -1.60 | -1.06 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -6.13 | -2.81 | -3.02 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -1.52 | -1.63 | -1.50 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -14.31 | -4.66 | -5.68 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -2.05 | -1.54 | -1.19 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | 2.20 | 2.33 | 1.88 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -3.33 | -1.59 | -1.74 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 8.64 | 5.45 | 5.35 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -2.19 | -1.25 | -1.39 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -1.16 | -0.93 | -0.76 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -0.94 | -0.55 | -0.90 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.24 | -0.16 | -0.21 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -1.37 | -1.15 | -0.98 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | -0.83 | -0.55 | -0.40 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -4.50 | -4.01 | -3.96 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 0.29 | 0.03 | -0.03 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -1.32 | -0.89 | -0.93 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -5.33 | -4.37 | -4.43 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -2.01 | -2.32 | -1.96 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | -0.15 | -0.50 | -0.47 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -4.28 | -3.50 | -3.34 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 6.72 | 4.53 | 4.77 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -3.84 | -3.31 | -3.26 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -1.57 | -0.91 | -0.90 |
| MD | -1.70 | -1.08 | -1.09 | |||||
| MAD | 3.19 | 2.11 | 2.09 | |||||
| RMSD | 4.50 | 2.62 | 2.67 | |||||