DOI: 10.14469/hpc/3477 Metadata

Created: 2017-12-21 14:18

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

Filename	Size	Type	Description
input.gjf	479	chemical/x-gaussian-input	Gaussian input file
gaussian.log	117KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	697KB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	817	application/xml	Optimised geometry
wavefunction.wfn	39KB	chemical/x-gaussian-wavefunction	'Wavefunction'
DM.sumviz	621KB	application/octet-stream	QTAIM analysis

Member of collection / collaboration

DOI	Description
10.14469/hpc/3476	Molecules described in "A quantitative definition of hypervalency" by M. Durrant

Subject Keywords

Keyword	Value
inchi	InChI=1S/CH2N2/c1-3-2/h1H2
inchikey	YXHKONLOYHBTNS-UHFFFAOYSA-N

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