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How reliable are ab initio calculations?: The structure and conformation of chlorocarbonyl isocyanate (CIC(O)NCO) revisited

โœ Scribed by Minh Tho Nguyen; M.R. Hajnal; L.G. Vanquickenborne


Book ID
113257343
Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
606 KB
Volume
231
Category
Article
ISSN
0166-1280

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Ab initio quantum-mechanical calculations at the MP2/6-31G(2d)//MP2/6-31G(d) level of theory predict that the tram (la) conformation of chlorocarbonyl isocyanate ClC(O)NCO is 0.73 kcal/mol lower in energy than the cis (lb) isomer. This is in excellent agreement with experimental results obtained by