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- W2010578248 abstract "We report the results of a theoretical ab initio study of methylation in Watson-Crick A:T base pairs. Equilibrium geometries were obtained without symmetry restrictions by the gradient procedure at DFT level of theory with the standard 6-31G(d) basis set. Each local minima was verified by energy second derivative calculations. Single-point calculations for the DFT geometries have been performed at the MP2/6-31G(d,p), MP2/6-31++G(d,p), and MP2/6-311++G(2d,2p) levels of theory. The geometrical parameters, relative stabilities and counterpoise corrected interaction energies are reported. In addition, using a variation-perturbation energy decomposition scheme, we have found the important contributions to the total interaction energy." @default.
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- W2010578248 date "2003-10-01" @default.
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- W2010578248 title "Theoretical<i>Ab Initio</i>Study of the Effects of Methylation on the Nature of Hydrogen Bonding in A:T Base Pair" @default.
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- W2010578248 doi "https://doi.org/10.1080/07391102.2003.10506925" @default.
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