Studies on tautomerism in tetrazole: comparison of Hartree–Fock and density functional theory quantum chemical methods

A comparison of the ab initio quantum chemical methods: Hartree–Fock (HF) and hybrid density functional theory (DFT)/B3LYP for the treatment of tautomeric equilibria both in the gas phase and in the solution is made. The solvent effects were investigated in terms of the self-consistent reaction field (SCRF). Ionization potentials (IP), calculated by DFT/B3LYP, are also compared with those calculated previously within the HF frame.