91-Acetonitrile

DOI: 10.14469/hpc/9958 Metadata

Created: 2021-11-10 17:09

Last modified: 2022-04-04 06:15

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
Acetonitrile.gjf 898 chemical/x-gaussian-input Gaussian input file
Acetonitrile.log 199KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 3MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 1KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/9242 3.3 - PredictionSet-19FNMR

Subject Keywords

KeywordValue
Gibbs_Energy -347.924942
inchi InChI=1S/C5H5N.F/c1-2-4-6-5-3-1;/h1-5H;
inchi InChI=1S/C5H5FN/c6-7-4-2-1-3-5-7/h1-5H
inchi InChI=1S/C5H5N.F/c1-2-4-6-5-3-1;/h1-5H;
inchikey UWSGOQPKPZSHEG-UHFFFAOYSA-N
inchikey BAOWVDHYZBLYMB-UHFFFAOYSA-N

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