acetic acid in acetic acid G = -229.021554

DOI: 10.14469/hpc/10301 Metadata

Created: 2022-03-29 08:17

Last modified: 2022-03-29 09:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
PhBF2-acetic-3.gjf 665 chemical/x-gaussian-input Gaussian input file
PhBF2-acetic-3.log 168KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 1MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 1KB 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 -229.021554
inchi InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
inchikey QTBSBXVTEAMEQO-UHFFFAOYSA-N

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