ENE_eeIM_1 (opt freq)

DOI: 10.14469/hpc/2552 Metadata

Created: 2017-05-10 06:03

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 4KB chemical/x-gaussian-input Gaussian input file
gaussian.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 7MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 7KB chemical/x-cml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/2514 'Retro-ene' decarboxylation for cinnamyl tosylmalonate

Subject Keywords

KeywordValue
inchi InChI=1S/C23H28O6SSi/c1-7-20(18-11-9-8-10-12-18)22(30(25,26)19-15-13-17(2)14-16-19)21(24)28-23(22,27-3)29-31(4,5)6/h7-16,20H,1H2,2-6H3/t20-,22+,23+/m1/s1
inchi InChI=1S/C23H28O6SSi/c1-7-20(18-11-9-8-10-12-18)23(21(24)25,22(28-3)29-31(4,5)6)30(26,27)19-15-13-17(2)14-16-19/h7-16,20H,1H2,2-6H3/t20-,23+/m1/s1
inchi InChI=1S/C23H28O6SSi/c1-7-20(18-11-9-8-10-12-18)22(30(25,26)19-15-13-17(2)14-16-19)21(24)28-23(22,27-3)29-31(4,5)6/h7-16,20H,1H2,2-6H3/t20-,22+,23+/m1/s1
inchikey KKLVDIGZYZPEGR-PUHATCMVSA-N
inchikey MTMXHWNLYUXCLG-OFNKIYASSA-N
inchikey KKLVDIGZYZPEGR-PUHATCMVSA-N

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