CH3F(2-) NBO, freq Def2-QZVPPD basis

DOI: 10.14469/hpc/2988 Metadata

Created: 2017-08-22 15:37

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

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 collection / collaboration

DOIDescription
10.14469/hpc/3372 Expanded Rydberg-shell Hypervalency

Subject Keywords

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

Edit