Is everything correct? The formation enthalpy estimation and data revision of nitrate and perchlorate salts.

Context:   In modern searches for the structure of high-energy-density compounds with high operational, detonation, and physicochemical characteristics, a special place belongs to salts, which have a number of significant advantages over neutral compounds. The development of this area of HEDM is hampered by the lack of effective calculation schemes for estimating the enthalpy of formation DH of salts, as a key parameter in assessing the prospects for their use. Based on the author's method (MICCM), which is superior in accuracy to currently available calculation methods, the enthalpies of formation of various salts of nitrates and perchlorates for a promising class of high-energy amino-1,2,4-triazoles are calculated and the accuracy of calculations is estimated by other methods. Relationships between the thermochemical characteristics of salts depending on various cations are considered. Among the considered compounds, calculations of the enthalpies of salts of three amino-1,2,4-triazoles showed a significant discrepancy with the experimental data.

Methods: Calculations DHof salts were performed using three methods: volume-base thermodynamic (Jenkins/Bartlett method), the method of adding of ions contributions (MAIC, Matyushin's method), and the method of ions and cocrystals contribution mixing (MICCM, Khakimov's method). Calculations by the MICCM method were carried out on the basis of quantum chemistry methods (when estimating the enthalpies of formation in the gas phase) and the method of atom-atom potentials (AAP) when calculating the enthalpy of sublimation of salts. We have optimized all the structures in the gas phase using the Becke three hybrid exchange and Lee-Yang-Parr correlation functional with Grimme's dispersion correction, B3LYP-D2, and aug-cc-pVDZ basis set using the Gaussian16 software. The AAP calculations were performed using the FitMEP software packages (for adjusting the charges of the molecular electrostatic potential) and PMC (for the procedure for constructing crystal packings and searching for optimal ones).