FCH2CN-B3LYP+GD3BJ/def2svpp

DOI: 10.14469/hpc/8975 Metadata

Created: 2021-09-09 09:09

Last modified: 2021-10-27 15:29

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
FCH2CN.gjf 612 chemical/x-gaussian-input Gaussian input file
FCH2CN.log 143KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 347KB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 918 chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/9859 B3LYP+GD3BJ/def2svpp

Subject Keywords

KeywordValue
Gibbs_Energy -231.787516
inchi InChI=1S/C2H2FN/c3-1-2-4/h1H2
inchikey GNFVFPBRMLIKIM-UHFFFAOYSA-N

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