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• W2002034118 abstract "The pKa value of perchloric acid was successfully calculated with high accuracy by using high-level ab initio methods, including G2 and CBS-QB3, DFT-based method, complete basis sets (CBS), and Gaussian-n methods. Solvation energies were calculated using the CPCM and IEF-PCM continuum models at the HF and B3LYP levels. Excellent agreement (to within 0.2 pKa units) was obtained between the calculated and experimentally determined values." @default.
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• W2002034118 date "2009-07-01" @default.
• W2002034118 modified "2023-09-26" @default.
• W2002034118 title "Theoretical study of pKa for perchloric acid" @default.
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• W2002034118 doi "https://doi.org/10.1016/j.theochem.2009.03.029" @default.
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