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- W2040744033 abstract "Owing to the importance of the sulfonate group in organic and pharmaceutical chemistry a theoretical study at an ab initio level has been carried out for this ionic group. The geometric, electronic and energy properties of the methyl- and phenyl-sulfonate anions have been calculated by optimizing with the Hartree–Fock (HF) 6-31G* and 6-31 + G* basis sets and including correlation effects at the second-order Moller–Plesset (MP2) level. In addition, the harmonic vibrational frequencies and the zero-point vibrational energy of the different conformers of these compounds have been evaluated." @default.
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- W2040744033 date "1996-01-01" @default.
- W2040744033 modified "2023-09-23" @default.
- W2040744033 title "Ab initio study of the methylsulfonate and phenylsulfonate anions" @default.
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- W2040744033 doi "https://doi.org/10.1039/p29960000461" @default.
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