DOI: 10.14469/hpc/1375 Metadata

Created: 2016-08-28 23:38

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	4MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	5KB	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/C16H21NO3Si/c1-18-16-12-9-13(16)11-14(16)10(12)15(9,11)7-19-8(5-6-17)20-21(2,3)4/h5,9-14H,7H2,1-4H3/b8-5+/t9-,10+,11-,12-,13+,14-,15+,16-
inchikey	YHOKMUFZVJBGKB-MRWSPWBASA-N

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