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. 2005 Mar 23;33(6):1779–1789. doi: 10.1093/nar/gki317

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© The Author 2005. Published by Oxford University Press. All rights reserved

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Computed properties of cytosine and substituted benzenes arranged in the offset parallel conformation. (a) Complex properties: HF, correlation and electrostatic interaction energy components (ΔE_HF, ΔE_Corr assumed to represent mostly the dispersion interaction energy, ΔE_elec), MEP minimum around the nitrogen, charge transfer Δq. (b) Properties of the individual benzenes: substituent α_subst, and total substituted benzene polarizabilities α_total; global hardness η and local hardness η(r) (1.7 Å above the center of the ring).