Tautomerism in substituted pyridofuroxans: A theoretical study

S Vega-Rodríguez, R Jiménez-Cataño…

Index: Altaf-ur-Rahman et al. Journal of the Chemical Society [Section] B: Physical Organic, 1968 , p. 1516 - 1523

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Abstract

... Computational and Theoretical Chemistry. ... The evaluation was performed using DFT at the B3LYP/6-311G(d, p) level. • ... [6] Using Hartree-Fock geometry optimization, second order Møller-Plesset perturbation theory (MP2) energies and a DZP basis set, Ponder et al. ...