DOI: 10.14469/hpc/2526 Metadata

Created: 2017-05-07 06:47

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	4KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	56MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	6KB	chemical/x-cml	Optimised geometry
wavefunction.wfn	2MB	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/312	Amide

Subject Keywords

Keyword	Value
inchi	InChI=1S/C22H28N2O/c1-3-17(2)15-23-16-21(25)24-14-13-18-9-7-8-12-20(18)22(24)19-10-5-4-6-11-19/h4-12,17,22-23H,3,13-16H2,1-2H3/t17-,22+/m1/s1
inchikey	SCFTZRBIURNFMU-VGSWGCGISA-N

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