trimethylsilyl fluoride

DOI: 10.14469/hpc/9764 Metadata

Created: 2021-10-25 15:14

Last modified: 2022-05-21 09:33

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
input.gjf 1KB chemical/x-gaussian-input Gaussian input file
input.log 819KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 2MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 1KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/9649 3.3 - Supertesting set 19F NMR

Subject Keywords

KeywordValue
Gibbs_Energy -617.615011
inchi InChI=1S/C3H9S.F/c1-4(2)3;/h1-3H3;
inchi InChI=1S/C3H9FS/c1-5(2,3)4/h1-3H3
inchi InChI=1S/C3H9S.F/c1-4(2)3;/h1-3H3;
inchikey YVZYYOQQZDBNLL-UHFFFAOYSA-N
inchikey FNROLNSVQOVZPT-UHFFFAOYSA-N

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