Density functional: B1P86
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 | 1.98 | 1.58 | 3.48 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -8.48 | -0.75 | 0.03 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | 0.23 | -0.09 | 0.15 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -24.83 | -4.14 | -1.59 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | 0.43 | 1.75 | 2.87 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | 5.37 | 5.18 | 4.67 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -4.94 | -0.99 | -0.57 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 14.61 | 6.35 | 5.74 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -2.35 | -0.56 | -0.19 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -1.26 | -0.64 | -0.06 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -1.87 | -1.15 | -1.69 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.22 | -0.26 | -0.22 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -1.99 | -1.74 | -1.12 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | 0.10 | 0.78 | 1.30 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -3.43 | -2.30 | -1.88 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 2.69 | 1.84 | 1.87 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -2.07 | -1.09 | -1.01 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -10.36 | -8.07 | -7.84 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -0.72 | -1.22 | -0.59 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | 0.55 | -0.50 | -0.30 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -5.82 | -4.04 | -3.27 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 10.01 | 4.85 | 4.76 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -5.69 | -4.26 | -3.97 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -1.64 | -0.15 | 0.14 |
| MD | -1.65 | -0.40 | 0.03 | |||||
| MAD | 4.65 | 2.26 | 2.06 | |||||
| RMSD | 7.29 | 3.11 | 2.91 | |||||