2-fluoro-2-methylpropane-B3LYP+GD3BJ/def2svpp

DOI: 10.14469/hpc/8780 Metadata

Created: 2021-08-27 08:58

Last modified: 2021-10-27 16:07

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
2-fluoro-2-methylpropane.gjf 1KB chemical/x-gaussian-input Gaussian input file
2-fluoro-2-methylpropane.log 191KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 713KB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 2KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/9859 B3LYP+GD3BJ/def2svpp

Subject Keywords

KeywordValue
Gibbs_Energy -257.411485
inchi InChI=1S/C4H9F/c1-4(2,3)5/h1-3H3
inchikey GSMZLBOYBDRGBN-UHFFFAOYSA-N

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