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Context <p>The indium compounds were investigated both with and without spin–orbit correction, which highlighted the importance of this correction for indium compounds. The methods used in this work showed good results for enthalpy of formation when compared with other experimental results and studies in the literature with CCSD(T)/CBS. However, for bond dissociation, the results of the studied methods were highly divergent and not considered very effective when compared with experimental data from the literature. Notably, the G4-T-V2, G4-T-V3, and G4-T-V4 methods demonstrated good results for enthalpy of formation. These methods are particularly noteworthy because they utilise three energy coefficient adjustments and do not rely on higher-level correction.</p> Methods <p>We used the G4MP2-XK method along with 30 other composite methods developed by Martin and Semidalas.</p>

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Using spin–orbit DFT module (SODFT) in indium compounds: enthalpies of formation and bond dissociation

  • 期刊论文

  • 发表日期：

    2025年10月28日

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  • Cleuton de Souza Silva

摘要

Context

The indium compounds were investigated both with and without spin–orbit correction, which highlighted the importance of this correction for indium compounds. The methods used in this work showed good results for enthalpy of formation when compared with other experimental results and studies in the literature with CCSD(T)/CBS. However, for bond dissociation, the results of the studied methods were highly divergent and not considered very effective when compared with experimental data from the literature. Notably, the G4-T-V2, G4-T-V3, and G4-T-V4 methods demonstrated good results for enthalpy of formation. These methods are particularly noteworthy because they utilise three energy coefficient adjustments and do not rely on higher-level correction.

Methods

We used the G4MP2-XK method along with 30 other composite methods developed by Martin and Semidalas.