Norbornyl chloride ion pair, B2PLYPD3/Def2-TZVPP/SCRF=water

DOI: 10.14469/hpc/2424 Metadata

Created: 2017-04-05 08:24

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Norbornyl chloride ion pair, B2PLYPD3/Def2-TZVPP/SCRF=water, showing collapse of ion pair to a covalent norbornyl chloride

Files

FilenameSizeTypeDescription
cl.log 1MB chemical/x-gaussian-log Gaussian output
Cl.gjf 5KB chemical/x-gaussian-input Gaussian input

Member of collection / collaboration

DOIDescription
10.14469/hpc/177 Computation data for Henry Rzepa's blog

Subject Keywords

KeywordValue
inchi InChI=1S/C7H11Cl.7H2O/c8-7-4-5-1-2-6(7)3-5;;;;;;;/h5-7H,1-4H2;7*1H2/t5-,6+,7+;;;;;;;/m0......./s1
inchikey OAWLYBFVMUXHBB-SQNHUJMKSA-N

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