Kinetics Database Resources
Simple Reaction Search
Search Reaction Database
Search Bibliographic Database
Set Unit Preferences
Rate Our Products and Services
NIST Standard Reference Data Program
NIST Chemistry Web Book
NDRL-NIST Solution Kinetics Database
NIST Computational Chemistry Comparison and Benchmark Database
The NIST Reference on Constants, Units, and Uncertainty
NIST home page
MML home page
Chemical Sciences Division
Tschumper, G.S.; Heaven, M.C.; Morokuma, K.|
Concerning the stability of dichlorodiazene
Chem. Phys. Lett.
418 - 424
ClN=NCl → N2 + ·Cl + ·Cl
no rate data available
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.
View full bibliographic record.