Density functional: PW6B95
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 | -0.81 | -0.89 | -0.19 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -10.38 | -6.21 | -6.22 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -1.84 | -1.99 | -1.85 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -23.25 | -11.15 | -11.72 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -4.35 | -3.73 | -3.24 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | 2.78 | 2.91 | 2.36 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -5.34 | -3.17 | -3.22 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 14.36 | 10.35 | 10.02 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -3.82 | -2.64 | -2.77 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -1.97 | -1.69 | -1.44 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -0.19 | 0.28 | -0.13 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.69 | -0.59 | -0.66 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -1.89 | -1.62 | -1.44 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | -1.19 | -0.83 | -0.62 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -7.50 | -6.90 | -6.79 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 2.24 | 1.91 | 1.81 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -2.82 | -2.29 | -2.30 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -9.13 | -7.93 | -7.94 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -2.44 | -2.81 | -2.37 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | -0.30 | -0.74 | -0.72 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -8.05 | -7.09 | -6.86 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 9.59 | 6.83 | 6.98 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -6.00 | -5.34 | -5.21 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -2.17 | -1.33 | -1.27 |
| MD | -2.72 | -1.94 | -1.91 | |||||
| MAD | 5.13 | 3.80 | 3.67 | |||||
| RMSD | 7.34 | 4.90 | 4.86 | |||||