cH3F 2- NBO freq Def2-QZVPPD, TS for dissociation, SCF=11, calcfc

DOI: 10.14469/hpc/2988 Metadata

Created: 2017-08-22 15:37

Author: Henry Rzepa

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 5KB chemical/x-gaussian-input Gaussian input file
gaussian.log 594KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 2MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 753 application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of

DOIDescription
10.14469/hpc/333 blog

Metadata

KeyValue
inchi InChI=1S/CH3F/c1-2/h1H3
inchikey NBVXSUQYWXRMNV-UHFFFAOYSA-N

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