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- W2040210009 abstract "The charge distribution in the water molecule has been analyzed using a broad variety of basis sets, four different quantum mechanical methods (Hartree–Fock, Becke3LYP, MP2, and QCISD), and six population analysis methods (Mulliken, NPA, AIM, CHELPG, Merz–Kollman, and Resp). The influence of the molecular structure on the calculated atomic charges has been studied using small perturbations of the experimentally determined structure. © 2004 Wiley Periodicals, Inc. J Comput Chem 26: 97–105, 2005" @default.
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- W2040210009 date "2004-01-01" @default.
- W2040210009 modified "2023-10-18" @default.
- W2040210009 title "Charge distribution in the water molecule?A comparison of methods" @default.
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- W2040210009 doi "https://doi.org/10.1002/jcc.20157" @default.
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