3-fluoroprop-1-ene-B3LYP+GD3BJ/def2svpp

DOI: 10.14469/hpc/8985 Metadata

Created: 2021-09-09 10:20

Last modified: 2021-10-27 15:37

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
3-fluoroprop-1-ene.gjf 740 chemical/x-gaussian-input Gaussian input file
3-fluoroprop-1-ene.log 130KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 421KB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 1KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/9859 B3LYP+GD3BJ/def2svpp

Subject Keywords

KeywordValue
Gibbs_Energy -216.926035
inchi InChI=1S/C3H5F/c1-2-3-4/h2H,1,3H2
inchikey QCMKXHXKNIOBBC-UHFFFAOYSA-N

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