DOI: 10.14469/hpc/1523 Metadata

Created: 2016-09-08 04:36

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	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	5MB	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/c1-25-22-14-13-10-20(16(14)18(22)17(20)15(13)22)21(11-23,12-8-6-5-7-9-12)19(24)26-27(2,3)4/h5-9,13-18H,10H2,1-4H3/t13-,14-,15+,16+,17-,18-,20-,21-,22-/m1/s1
inchikey	HJSORVDELYMXRV-VCGUCTLISA-N

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