DOI: 10.14469/hpc/5593 Metadata

Created: 2019-05-01 06:29

Last modified: 2019-05-01 07:00

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	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	29MB	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/c1-13(2)15-9-6-10-17(15)18-8-5-3-4-7-16(18)14(11-19)12-20/h3-10,17-18H,1-2H3/t17-,18-/m1/s1
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
inchikey	AAMHMFOCDBKRHH-QZTJIDSGSA-N
inchikey	QFOVQOPHJHXRKA-UHFFFAOYSA-N

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