DOI: 10.14469/hpc/5079 Metadata

Created: 2019-03-10 07:56

Last modified: 2020-01-08 15:20

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	103MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	8KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/5098	Rationalization and Application of the Stereopreference of Cyclic Downstream Aminocatalytic Intermediates

Subject Keywords

Keyword	Value
inchi	InChI=1S/C28H41NO2Si/c1-27(2,3)32(4,5)31-28(23-15-8-6-9-16-23,24-17-10-7-11-18-24)25-19-14-21-29(25)26-20-12-13-22-30-26/h6-11,15-18,25-26H,12-14,19-22H2,1-5H3/t25-,26+/m0/s1
inchikey	SNJWJZIRGKBVGQ-IZZNHLLZSA-N

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