DOI: 10.14469/hpc/1395 Metadata

Created: 2016-08-29 00:18

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	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	3MB	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/c1-21-15(20)17-9-7-5-16(11(9)13(17)12(16)10(7)17)8(6-18)14(19)22-23(2,3)4/h7-13H,5H2,1-4H3/t7-,8-,9-,10+,11+,12-,13-,16-,17-/m0/s1
inchikey	YLVJLFZMIKAZEI-RTBJYDNWSA-N

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