CFCl3-o-DCB-B3LYP+GD3BJ/aug-cc-pvdz

DOI: 10.14469/hpc/9949 Metadata

Created: 2021-11-10 11:58

Last modified: 2021-11-28 10:25

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
CFCl3.gjf 514 chemical/x-gaussian-input Gaussian input file
CFCl3.log 92KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 1MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 786 chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/9855 Reference (CFCl3) in solvents

Subject Keywords

KeywordValue
Gibbs_Energy -1518.635880
inchi InChI=1S/CCl3F/c2-1(3,4)5
inchikey CYRMSUTZVYGINF-UHFFFAOYSA-N

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