FCH2CN-MP2/aug-cc-pvdz/NMR

DOI: 10.14469/hpc/8980 Metadata

Created: 2021-09-09 10:12

Last modified: 2021-10-27 15:37

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
NMR.gjf 522 chemical/x-gaussian-input Gaussian input file
NMR.log 28KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 979KB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 911 chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/9856 MP2/aug-cc-pvdz

Subject Keywords

KeywordValue
inchi InChI=1S/C2H2FN/c3-1-2-4/h1H2
inchikey GNFVFPBRMLIKIM-UHFFFAOYSA-N

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