Density functional: N12SX
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(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | i1e | i1p | -1 | 1 | 71.01 | -2.14 | -1.11 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -4.99 | 1.49 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | 2.39 | 2.38 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -17.04 | 0.76 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | 3.22 | 5.03 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | 10.74 | 10.11 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -3.23 | 0.09 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 10.54 | 3.64 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -3.51 | -1.85 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -1.08 | -0.21 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | 0.43 | 0.54 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.50 | -0.48 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -1.21 | -0.48 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | 0.51 | 1.42 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -0.12 | 1.03 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 3.56 | 2.88 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | 1.01 | 1.81 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -11.58 | -9.66 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -2.87 | -2.80 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | 0.08 | -0.60 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -3.07 | -1.14 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 8.54 | 4.51 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -5.44 | -4.17 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -1.83 | -0.42 |
| MD | -0.73 | 0.53 | |||||
| MAD | 4.15 | 2.44 | |||||
| RMSD | 5.99 | 3.60 | |||||