DOI: 10.14469/hpc/5586 Metadata

Created: 2019-04-29 15:47

Last modified: 2019-04-30 07:35

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	6MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	5MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	4KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/5590	An Ambimodal Trispericyclic Transition State

Subject Keywords

Keyword	Value
inchi	InChI=1S/C18H16N2/c1-11(2)17-15-7-8-16(17)14-6-4-3-5-13(15)18(14)12(9-19)10-20/h3-8,13-16H,1-2H3/t13-,14+,15-,16+
inchi	InChI=1S/C10H6N2.C8H10/c11-7-10(8-12)9-5-3-1-2-4-6-9;1-7(2)8-5-3-4-6-8/h1-6H;3-6H,1-2H3
inchi	InChI=1S/C18H16N2/c1-11(2)17-15-7-8-16(17)14-6-4-3-5-13(15)18(14)12(9-19)10-20/h3-8,13-16H,1-2H3/t13-,14+,15-,16+
inchikey	DRPXVBLNTKGMTB-GEEKYZPCSA-N
inchikey	QFOVQOPHJHXRKA-UHFFFAOYSA-N
inchikey	DRPXVBLNTKGMTB-GEEKYZPCSA-N

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