1,1,1-trifluoroethane-DCM-B3LYP+GD3BJ/aug-cc-pvdz

DOI: 10.14469/hpc/9284 Metadata

Created: 2021-10-08 13:37

Last modified: 2021-11-09 17:40

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
1,1,1-trifluoroethane.gjf 757 chemical/x-gaussian-input Gaussian input file
1,1,1-trifluoroethane.log 130KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 1MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 1KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/9858 B3LYP+GD3BJ/aug-cc-pvdz

Subject Keywords

KeywordValue
Gibbs_Energy -377.599208
inchi InChI=1S/C2H3F3/c1-2(3,4)5/h1H3
inchikey UJPMYEOUBPIPHQ-UHFFFAOYSA-N

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