DOI: 10.14469/hpc/2872 Metadata

Created: 2017-08-09 12:22

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	178KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	13MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	3KB	application/xml	Optimised geometry
wavefunction.wfn	481KB	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/C10H15/c1-6-7(2)9(4)8(6,3)10(7,9)5/h1-5H3/t7-,8+,9-,10+
inchi	InChI=1S/C10H15/c1-6-7(2)9(4)8(6,3)10(6,7,9)5/h1-5H3/t6-,7+,8-,9+
inchi	InChI=1S/C10H15/c1-6-7(2)9(4)8(6,3)10(7,9)5/h1-5H3/t7-,8+,9-,10+
inchikey	VHUWPEYOGBAFFK-YNFQOJQRSA-N
inchikey	PXMJRRUWQNEHFP-SPJNRGJMSA-N
inchikey	VHUWPEYOGBAFFK-YNFQOJQRSA-N

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