1,2-difluoroethyne-B3LYP/def2svpp

DOI: 10.14469/hpc/8971 Metadata

Created: 2021-09-09 09:08

Last modified: 2021-10-27 15:28

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
1,2-difluoroethyne.gjf 450 chemical/x-gaussian-input Gaussian input file
1,2-difluoroethyne.log 92KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 304KB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 663 chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/9860 B3LYP/def2svpp

Subject Keywords

KeywordValue
Gibbs_Energy -275.548774
inchi InChI=1S/C2F2/c3-1-2-4
inchikey BWTZYYGAOGUPFQ-UHFFFAOYSA-N

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