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Author(s):   Tschumper, G.S.; Heaven, M.C.; Morokuma, K.
Title:   Concerning the stability of dichlorodiazene
Journal:   Chem. Phys. Lett.
Volume:   370
Page(s):   418 - 424
Year:   2003
Reference type:   Journal article
Squib:   2003TSC/HEA418-424

Reaction:   ClN=NCl → N2 + ·Cl + ·Cl
Reaction order:   1
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   Triple-zeta basis sets with d- and f-functions were required to obtain qualitative agreement betweenmulti-reference and highly-correlated single reference methods regarding the stability of the cis- and trans-isomers. The CCSD(T) method predicts a barrier to dissociation of 7? kcal mol-1 for the two isomers. CASPT2 barrier heights are substantially smaller (61:5 kcal mol-1), indicating that these species are barely bound.

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