Density functional: B3P86
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 | 1.97 | 1.62 | 3.67 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -11.03 | -3.13 | -2.21 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -0.75 | -1.08 | -0.84 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -29.79 | -8.55 | -5.76 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -1.71 | -0.35 | 0.92 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | 4.28 | 4.10 | 3.63 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -6.25 | -2.21 | -1.71 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 18.23 | 9.84 | 9.10 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -2.61 | -0.73 | -0.35 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -1.54 | -0.91 | -0.26 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -2.54 | -1.79 | -2.34 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.17 | -0.21 | -0.19 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -2.12 | -1.85 | -1.21 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | 0.08 | 0.79 | 1.34 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -3.99 | -2.83 | -2.34 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 2.49 | 1.64 | 1.67 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -4.01 | -3.02 | -2.91 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -11.26 | -8.90 | -8.63 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -0.11 | -0.63 | 0.03 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | 0.42 | -0.64 | -0.43 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -8.12 | -6.28 | -5.39 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 11.53 | 6.26 | 6.14 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -7.22 | -5.76 | -5.41 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -1.74 | -0.21 | 0.08 |
| MD | -2.33 | -1.03 | -0.56 | |||||
| MAD | 5.58 | 3.05 | 2.77 | |||||
| RMSD | 8.77 | 4.21 | 3.81 | |||||