Fluoroethane-o-DCB-MP2/aug-cc-pvdz/NMR

DOI: 10.14469/hpc/8829 Metadata

Created: 2021-09-06 17:26

Last modified: 2021-11-09 11:18

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
NMR.gjf 647 chemical/x-gaussian-input Gaussian input file
NMR.log 30KB 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/9856 MP2/aug-cc-pvdz

Subject Keywords

KeywordValue
inchi InChI=1S/C2H5F/c1-2-3/h2H2,1H3
inchikey UHCBBWUQDAVSMS-UHFFFAOYSA-N

Edit