DOI: 10.14469/hpc/1480 Metadata

Created: 2016-09-06 23:33

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	3KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	4MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	6MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	6KB	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/C22H25NO3Si/c1-24-22-17-14-18(22)16-19(22)15(17)21(14,16)11-25-20(26-27(2,3)4)13(10-23)12-8-6-5-7-9-12/h5-9,14-19H,11H2,1-4H3/b20-13-/t14-,15+,16-,17-,18+,19-,21+,22-
inchikey	AZGXTOVYTPDIJL-QMUPLJDFSA-N

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