Octafluorocyclobutane-B3LYP/aug-cc-pvdz

DOI: 10.14469/hpc/9647 Metadata

Created: 2021-10-21 14:50

Last modified: 2021-11-10 13:00

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
Octafluorocyclobutane.gjf 1KB chemical/x-gaussian-input Gaussian input file
Octafluorocyclobutane.log 381KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 5MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 1KB chemical/x-cml Optimised geometry

Member of collection / collaboration

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

Subject Keywords

KeywordValue
Gibbs_Energy -951.219624
inchi InChI=1S/C4F8/c5-1(6)2(7,8)4(11,12)3(1,9)10
inchikey BCCOBQSFUDVTJQ-UHFFFAOYSA-N

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