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• W2056579955 abstract "The inelastic neutron scattering (INS) and periodic density functional theory (DFT) vibrational spectra of H3B:NH3 are reported to 1600 cm-1. The H3B:NH3 structural and INS features, specifically the reduced solid-state B:N dative bond length and the altered B:N stretching frequency, are reproduced by the periodic DFT calculations, placing the B:N stretching mode at 800 cm-1, in excellent agreement with experiment relative to previous nonperiodic theoretical treatments of this molecule." @default.
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• W2056579955 date "2004-06-01" @default.
• W2056579955 modified "2023-09-27" @default.
• W2056579955 title "The Inelastic Neutron Scattering Spectrum of H₃B:NH₃ and the Reproduction of Its Solid-State Features by Periodic DFT" @default.
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• W2056579955 doi "https://doi.org/10.1021/ja048215m" @default.
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