Fluoromethane-Acetone-B3LYP+GD3BJ/aug-cc-pvdz

DOI: 10.14469/hpc/8928 Metadata

Created: 2021-09-07 17:18

Last modified: 2021-10-27 15:12

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
fluoromethane.gjf 572 chemical/x-gaussian-input Gaussian input file
fluoromethane.log 114KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 452KB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 791 chemical/x-cml Optimised geometry

Member of collection / collaboration

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

Subject Keywords

KeywordValue
Gibbs_Energy -139.749538
inchi InChI=1S/CH3F/c1-2/h1H3
inchikey NBVXSUQYWXRMNV-UHFFFAOYSA-N

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