Rotamers 121 to 130

DOI: 10.14469/hpc/10474 Metadata

Created: 2022-05-13 09:21

Last modified: 2022-05-21 09:37

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
Rzepa_121.gjf 13KB chemical/x-gaussian-input Gaussian input file
Rzepa_121.log 3MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 8MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 2KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/10395 4.1 - Conformational analysis of 2,2,3,3,4,4,5,5-octafluoropentan-1-ol

Subject Keywords

KeywordValue
Gibbs_Energy -1066.672256
inchi InChI=1S/C5H4F8O/c6-2(7)4(10,11)5(12,13)3(8,9)1-14/h2,14H,1H2
inchikey JUGSKHLZINSXPQ-UHFFFAOYSA-N

Edit