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- W2039853896 abstract "Abstract The geometries, energies, heats of formation and bond dissociation energies of the chlorine oxides ClO x ( x =1–4) were computed at the restricted open shell BECKE3LYP/cc-pV5Z level; vibrational wavenumbers and intensities were calculated employing the cc-pVQZ basis set. The mean absolute deviation between the calculated and newest experimental enthalpies of formation was 5.3 kJ mol −1 . A tetrahedral-like C 2v minimum geometry of the recently described ClO 4 radical was calculated, whereas the hitherto assumed C 3v structure was characterized as an energetically higher-lying second-order saddlepoint." @default.
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- W2039853896 date "1998-02-01" @default.
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- W2039853896 title "Bonding properties of chlorine oxides ClOx (x=1–4) in the density functional theory" @default.
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- W2039853896 doi "https://doi.org/10.1016/s0166-1280(97)00145-0" @default.
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