DOI: 10.14469/hpc/1402 Metadata

Created: 2016-08-29 03:35

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	4KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	6MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	7KB	chemical/x-cml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/1343	Cubane boat TS for ring expansion and rearrangement

Subject Keywords

Keyword	Value
inchi	InChI=1S/C21H25NO6SSi/c1-26-19(23)21-16-13-17(21)15-18(21)14(16)20(13,15)10-27-12(28-30(2,3)4)9-29(24,25)11-7-5-6-8-22-11/h5-9,13-18H,10H2,1-4H3/b12-9-/t13-,14+,15-,16-,17+,18-,20+,21-
inchikey	IJOQAIRHAUDFRV-DMJCWUSESA-N

Edit