CH3F(2-) WFN

DOI: 10.14469/hpc/2835 Metadata

Created: 2017-08-03 09:28

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 3KB chemical/x-gaussian-input Gaussian input file
gaussian.log 17KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 753KB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 751 application/xml Optimised geometry
wavefunction.wfn 34KB chemical/x-gaussian-wavefunction 'Wavefunction'
CH3(2-)_ELF_analysis.txt 3KB text/plain CH2F(2-)/Def2-TZVPPD/Water ELF basin analysis
CH3(2-)_ELF_analysis.txt 3KB text/plain CH2F(2-)/Def2-TZVPPD/Water ELF basin analysis

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