FCH2CN-B3LYP/aug-cc-pvdz

DOI: 10.14469/hpc/8979 Metadata

Created: 2021-09-09 10:12

Last modified: 2021-10-27 15:36

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
FCH2CN.gjf 589 chemical/x-gaussian-input Gaussian input file
FCH2CN.log 160KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 901KB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 917 chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/9857 B3LYP/aug-cc-pvdz

Subject Keywords

KeywordValue
Gibbs_Energy -231.999565
inchi InChI=1S/C2H2FN/c3-1-2-4/h1H2
inchikey GNFVFPBRMLIKIM-UHFFFAOYSA-N

Edit