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Ab initoand density functional theory (DFT) methods were used to study the tautomers of barbituric acid in the gas phase and in a polar medium. In the gas phase, the tautomers were optimized at the HF/6-31G*, MP2/6-31G*and B3LYP/6-31G*, B3PW91/6-31G*levels of theory. The self-consistent reaction field theory (SCRF) at the HF/6-31G*level of theory has been used to optimize the tautomers in...
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