DOI: 10.14469/hpc/1410 Metadata

Created: 2016-08-29 04:34

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	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/C16H21NO3Si/c1-19-16-9-7-5-15(11(9)13(16)12(15)10(7)16)8(6-17)14(18)20-21(2,3)4/h7-13H,5H2,1-4H3/t7-,8-,9-,10+,11+,12-,13-,15-,16-/m0/s1
inchikey	QPGYGFNDCDNAFF-WFUQMOGDSA-N

Edit