1,1,1-trifluoroethane-DCM-wb97xd/def2svpp

DOI: 10.14469/hpc/9547 Metadata

Created: 2021-10-20 16:21

Last modified: 2021-10-27 15:30

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 729 chemical/x-gaussian-input Gaussian input file
1,1,1-trifluoroethane.log 125KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 507KB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 1KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/9862 WB97xd/def2svpp

Subject Keywords

KeywordValue
Gibbs_Energy -377.143665
inchi InChI=1S/C2H3F3/c1-2(3,4)5/h1H3
inchikey UJPMYEOUBPIPHQ-UHFFFAOYSA-N

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