The thermochemical characteristics of bistetrazole dioxide salts with 7 cations were calculated for various arrangements (1.1; 1.2, and 2.2) of N-oxide groups. The volume-based thermodynamics method, the additive method (Method of Adding of Ions Contributions), and the method for determining the enthalpy of salt formation by mixing the ionic and neutral components of enthalpy (MICCM) were used, the latter of which is in good agreement with the experimental data and gives the best calculated results compared to other methods known in the literature. For an additive approach to estimating the enthalpies of salt formation, the corresponding contributions of anions have been developed, which enables a significant expansion of the range of salts currently available for calculations. The methods of quantum chemistry and atom–atom potentials were used to simulate the crystal lattices of individual compounds and cocrystals in the 11 most frequently implemented space groups for subsequent use of these results in calculations by the MICCM method. Possible previously unknown polymorphic structures of bistetrazole dioxide salts are predicted.

中文翻译：

---

问题中双四唑二氧化物的形成焓：计算机模拟答案

计算了具有 7 个阳离子的双四唑二氧化盐的N-氧化物基团的各种排列（1.1；1.2 和 2.2）的热化学特性。采用基于体积的热力学方法、加和法（添加离子贡献法）以及通过混合焓的离子和中性成分来确定盐形成的焓的方法（MICCM），后者是在与实验数据吻合良好，与文献中已知的其他方法相比，给出了最佳的计算结果。对于估计盐形成焓的附加方法，已经开发了阴离子的相应贡献，这使得目前可用于计算的盐的范围显着扩大。使用量子化学和原子-原子势的方法来模拟 11 个最常使用的空间群中单个化合物和共晶的晶格，以便随后在 MICCM 方法的计算中使用这些结果。预测了双四唑二氧化盐可能具有以前未知的多晶型结构。