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Theoretical characterizations of novel C2H5O+ reactions

✍ Scribed by Charles E. Hudson; David J. McAdoo

Book ID: 108146305
Publisher: Elsevier Science
Year: 2004
Tongue: English
Weight: 296 KB
Volume: 232
Category: Article
ISSN: 1387-3806
DOI: 10.1016/j.ijms.2003.11.001

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## Abstract The reaction of H radical with C~2~H~5~CN has been studied using various quantum chemistry methods. The geometries were optimized at the B3LYP/6‐311+G(d,p) and B3LYP/6‐311++G(2d,2p) levels. The single‐point energies were calculated using G3 and BMC‐CCSD methods based on B3LYP/6‐311++G(2