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The molecular structures and energetics of diazirine (H 2 CN 2 ), diazirinyl radical (HCN 2 ) and their related cations (H2CN2+,HCN2+) have been investigated by means of the coupled-cluster method in conjunction with different basis sets. Core correlation effects and basis set incompleteness have been taken into account in order to obtain best estimates of their equilibrium...
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