DOI: 10.14469/hpc/2841 Metadata

Created: 2017-08-04 08:09

Last modified: 2019-02-05 16:48

Author: Bethan Coulson

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	6KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	25MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	11KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/2799	Sulfoximine [3,3]-sigmatropic rearrangement at 383 K

Subject Keywords

Keyword	Value
inchi	InChI=1S/C26H38NO5S2Si.C9H9/c1-18(2)21-15-23(19(3)4)26(24(16-21)20(5)6)34(30,31)27-33(29,22-13-11-10-12-14-22)17-25(28)32-35(7,8)9;1-2-6-9-7-4-3-5-8-9/h10-20H,1-9H3;2-8H,1H2
inchikey	SBRNHLHSKNICOX-UHFFFAOYSA-N

Edit