Theoretical Exploration of Isomerization Pathways in H2SO4·HX (X = OH, Cl, Br) Complexes
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The compressed archive includes the original output files from geometry optimization, IRC calculations, and frequency calculations of isomers and transition states for three reaction systems: H₂SO₄ + HX (where X = OH, Cl, or Br). Calculations were carried out using Gaussian 16 at the B3LYP-D3BJ/aug-cc-pVTZ level of theory.
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Zenodo创建时间：
2025-06-09
