IRC_Cubane_1 (IRC)

DOI: 10.14469/hpc/1427 Metadata

Created: 2016-08-29 04:37

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

FilenameSizeTypeDescription
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

DOIDescription
10.14469/hpc/1343 Cubane boat TS for ring expansion and rearrangement

Subject Keywords

KeywordValue
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-/m1/s1
inchikey YLVJLFZMIKAZEI-FCVUYBGHSA-N

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