CFCl3 in pyridine

DOI: 10.14469/hpc/10318 Metadata

Created: 2022-03-29 17:49

Last modified: 2022-03-30 14:58

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
CFCl3.gjf 460 chemical/x-gaussian-input Gaussian input file
CFCl3.log 131KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 1MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 783 chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/10261 4.2. Dissociative equilibria between 3- and 4-coordinate boron probed using 19F NMR shifts

Subject Keywords

KeywordValue
Gibbs_Energy -1518.534072
inchi InChI=1S/CCl3F/c2-1(3,4)5
inchikey CYRMSUTZVYGINF-UHFFFAOYSA-N

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