DOI: 10.14469/hpc/7449 Metadata

Created: 2020-10-02 09:15

Last modified: 2020-10-03 14:16

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	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	8MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	2KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/7440	Trimerous pericyclic reactions

Subject Keywords

Keyword	Value
inchi	InChI=1S/C10H10/c1-2-8-4-6-10(8)9-5-3-7(1)9/h1-10H/t7-,8+,9+,10-
inchi	InChI=1S/C10H10/c1-2-4-6-8-10-9-7-5-3-1/h1-10H/b2-1-,3-1?,4-2?,5-3-,6-4-,7-5?,8-6?,9-7?,10-8?,10-9-
inchi	InChI=1S/C10H10/c1-2-8-4-6-10(8)9-5-3-7(1)9/h1-10H/t7-,8+,9+,10-
inchikey	ZTLTUANNUVUZDJ-FIRGSJFUSA-N
inchikey	ZYRKBGIIBMTQHN-IPLBLTEASA-N
inchikey	ZTLTUANNUVUZDJ-FIRGSJFUSA-N

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