Table 5. Computational Chemistry Benchmarks Using Organic Crystalsa.
| data set | properties | MAE (ΔsubH) | method | size | year | ref |
|---|---|---|---|---|---|---|
| C21 | ΔsubH | 4.8 | PBE and better | 21 | 2012 | (243) |
| X23 | ΔsubH | 3.9 | PBE and better | 23 | 2013 | (244) |
| X23 | ΔsubH, lattice | 9.2 | FIT247 | 23 | 2016 | (245) |
| X23 | ΔsubH | 11.7 | QM/MM | 23 | 2019 | (246) |
| Bernardes and Joseph | ΔsubH, ρ, lattice | 5.5 | OPLS/AA126 | 18 | 2015 | (248) |
| Schmidt et al. | ΔsubH, ρ, Tmelt | 6.4 | GAFF74 | 27 | 2022 | (241) |
a
Size of the data set is given as well as the mean absolute error (MAE) of the best method for predicting ΔsubH (kJ/mol) in the corresponding study. Lattice parameters are indicated by “lattice”, solid density by ρ.