2. Total Lattice Energies (kJ/mol) in the X23 Data Set.
| system | multi-level | DMC |
|---|---|---|
| 1,4-cyclohexanedione | –94.4 | –88.3 |
| acetic acid | –71.2 | –71.7 |
| adamantane | –66.0 | –61.0 |
| ammonia | –37.6 | –38.2 |
| anthracene | –111.4 | –100.2 |
| benzene | –51.6 | –49.8 |
| CO2 | –29.4 | –29.4 |
| cyanamide | –82.6 | –83.6 |
| cytosine | –163.1 | –156.2 |
| ethyl carbamate | –86.5 | –84.2 |
| formamide | –84.0 | –81.0 |
| imidazole | –88.4 | –88.2 |
| naphthalene | –82.5 | –75.5 |
| oxalic acid α | –103.0 | –102.6 |
| oxalic acid β | –101.6 | –102.3 |
| pyrazine | –64.3 | –61.1 |
| pyrazole | –79.3 | –77.3 |
| triazine | –60.3 | –60.5 |
| trioxane | –67.8 | –62.1 |
| uracil | –139.7 | –134.3 |
| urea | –111.0 | –108.5 |
| hexamine | –88.0 | –86.2 |
| succinic acid | –128.2 | –125.2 |
| MAE | 3.1 | |
| RMSE | 4.2 | |
| MSE | –2.8 |