H2CNCCN Wiberg NBO

DOI: 10.14469/hpc/3514 Metadata

Created: 2017-12-26 07:13

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 667 chemical/x-gaussian-input Gaussian input file
gaussian.log 464KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 1MB 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/3476 Molecules described in "A quantitative definition of hypervalency" by M. Durrant

Subject Keywords

KeywordValue
inchi InChI=1S/C3H2N2/c1-5-3-2-4/h1H2
inchikey XMULEXHSLKJIHP-UHFFFAOYSA-N

Edit