DOI: 10.14469/hpc/2550 Metadata

Created: 2017-05-10 04:25

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	84KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	7MB	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/C17H21NO4Si/c1-20-15(19)17-12-9-13(17)11-14(17)10(12)16(9,11)7-21-8(5-6-18)22-23(2,3)4/h5,9-14H,7H2,1-4H3/b8-5+/t9-,10+,11-,12-,13+,14-,16+,17-
inchikey	STQRMMICMAPMPK-APFGQFSBSA-N

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