DOI: 10.14469/hpc/8198 Metadata

Created: 2021-05-11 12:11

Last modified: 2021-05-13 17:45

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	11KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	82MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	13KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
inchi	InChI=1S/C21H26N2.C18H33P.C.2ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;;/h9-12H,7-8H2,1-6H3;16-18H,1-15H2;;2*1H;/q;;;;;+1/p-1
inchikey	UXSHJSDSSJXAMI-UHFFFAOYSA-M

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