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- W2078684555 abstract "The molecular structures and energetics of diazomethyl (HCNN) and cyanomidyl (HNCN) radicals and their related cations (HCNN+,HNCN+) and anions (HCNN−,HNCN−) are reported at a high level of accuracy. The singles and doubles coupled-cluster method including a perturbational correction for connected triple excitations with systematic sequences of correlation consistent basis sets have been employed. Extrapolation to the complete basis set limit has been used with accurate treatments of core-valence correlation effects in order to accurately predict molecular properties, ionization potentials, electron affinities as well as C–H and N–H bond dissociation energies. For all the species studied, harmonic vibrational frequencies have also been evaluated in order to obtain zero-point corrections to ionization potentials, electron affinities, and dissociation energies." @default.
- W2078684555 created "2016-06-24" @default.
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- W2078684555 date "2005-02-03" @default.
- W2078684555 modified "2023-09-23" @default.
- W2078684555 title "The energetics and structural properties of diazomethyl (HCNN) and cyanomidyl (HNCN) radicals and their related cations and anions from <i>ab initio</i> calculations" @default.
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- W2078684555 doi "https://doi.org/10.1063/1.1844314" @default.
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