DOI: 10.14469/hpc/1372 Metadata

Created: 2016-08-28 23:37

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	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	7MB	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/c1-27-19(24)21-12-10-9-20(14(12)16(21)15(20)13(10)21)17(18(23)28-30(2,3)4)29(25,26)11-7-5-6-8-22-11/h5-8,10,12-17H,9H2,1-4H3/t10-,12-,13+,14+,15-,16-,17-,20-,21-/m0/s1
inchikey	YOODJTWYODUCDX-WPKRTYONSA-N

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