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Error of Atomic Charges Derived from Electrostatic Potential

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Abstract

The purpose of this article is to show that CHELP, CHELPG, and Merz and Kollman undergo error for the charge on atoms of HCOO− (H2O) n for n = 1 → 6. We also demonstrate that the CHELP, CHELPG, and Merz and Kollman show error for the tendency toward change in the charges on carbons for CH3NH+ 3 → (CH3)2NH+ 2 → (CH3)3NH+ → (CH3)4N+.

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  1. Department of Preventive Dentistry, Okayama University Dental School, Shikata-cho 2-5-1, Okayama, 700-8525, Japan

    Masao Masamura

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  1. Masao Masamura
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Masamura, M. Error of Atomic Charges Derived from Electrostatic Potential. Structural Chemistry 11, 41–45 (2000). https://doi.org/10.1023/A:1009268322746

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