DOI: 10.14469/hpc/8199 Metadata

Created: 2021-05-11 12:13

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	12KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	84MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	14KB	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/2C18H33P.CNO.C.ClH.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2-1-3;;;/h2*16-18H,1-15H2;;;1H;/q;;-1;;;/p+1
inchikey	VWFPFWZCNLGDFD-UHFFFAOYSA-O

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