DOI: 10.14469/hpc/2871 Metadata

Created: 2017-08-09 09:46

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	1KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	584KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	4MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	3KB	application/xml	Optimised geometry
wavefunction.wfn	657KB	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/3364	Hexacoordinate carbon and pentacoordinate Nitrogen

Subject Keywords

Keyword	Value
inchi	InChI=1S/C11H16/c1-6-7(2)10(4)8-9(6,3)11(8,10)5/h8H,1-5H3/t8-,9-,10+,11+
inchi	InChI=1S/C11H16/c1-6-7(2)9(4)10(5)8(6,3)11(6,7,9)10/h11H,1-5H3/t6-,7+,8-,9+,10-
inchi	InChI=1S/C11H16/c1-6-7(2)10(4)8-9(6,3)11(8,10)5/h8H,1-5H3/t8-,9-,10+,11+
inchikey	RTFIBZIGHCMARZ-FDNPJPRYSA-N
inchikey	XZTZXCXXDKNUOT-BIPATUIKSA-N
inchikey	RTFIBZIGHCMARZ-FDNPJPRYSA-N

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