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- W1966508729 abstract "Abstract In order to check the effectiveness of the well known CNDO/2 method for predicting molecular conformations, twenty-six molecular systems, involving B, C, N, O, F, Si, S and Cl atoms, were studied. If these molecules are classified into three groups, according to simple rules, the CNDO/2 method is found to fail systematically in one of them. In this group the twisted bond is expected to be delocalized. It is concluded that the CNDO/2 method is not useful in predicting conformations of molecules in which the twisted bond is delocalized." @default.
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- W1966508729 date "1975-02-01" @default.
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- W1966508729 title "Cndo/2 conformational calculation for conjugated and non-conjugated molecular systems" @default.
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- W1966508729 doi "https://doi.org/10.1016/0022-2860(75)87011-6" @default.
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