(CF3)2CO-B3LYP+GD3BJ/aug-cc-pvdz

DOI: 10.14469/hpc/9589 Metadata

Created: 2021-10-21 14:11

Last modified: 2021-10-27 16:19

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
hexafluoroacetone.gjf 895 chemical/x-gaussian-input Gaussian input file
hexafluoroacetone.log 348KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 3MB 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 -788.696666
inchi InChI=1S/C3F6O/c4-2(5,6)1(10)3(7,8)9
inchikey VBZWSGALLODQNC-UHFFFAOYSA-N

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