MeOH-C6F6-MP2-augpvdz-NMR

DOI: 10.14469/hpc/8614 Metadata

Created: 2021-07-22 14:37

Last modified: 2021-11-08 11:56

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 937 chemical/x-gaussian-input Gaussian input file
gaussian.log 38KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 5MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 1KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

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

Subject Keywords

KeywordValue
inchi InChI=1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9
inchikey ZQBFAOFFOQMSGJ-UHFFFAOYSA-N

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