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Comparison of the calculated and experimental pure solvent densities.
| Compound | Temperature (K) | Expt (g/cm3) | MDa (g/cm3) | Devb (%) |
|---|---|---|---|---|
| MMST | 293 | 1.294 | 1.317 | 1.77 |
| DMSN | 383 | 1.170 | 1.165 | −0.42 |
|
| ||||
| AD | 0.68 | |||
| RMSD | 1.29 | |||
| AAD | 1.10 | |||
Densities are calculated using eq. (2) with MD averaged volumes.
Deviations are given by (MD-expt)/expt×100%.
