CF4-MP2-aug-cc-pvdz-opt

DOI: 10.14469/hpc/8599 Metadata

Created: 2021-07-21 10:48

Last modified: 2021-11-08 11:48

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 557 chemical/x-gaussian-input Gaussian input file
gaussian.log 68KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 741KB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 759 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/CF4/c2-1(3,4)5
inchikey TXEYQDLBPFQVAA-UHFFFAOYSA-N

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