ENE_Product_e2nd_1 (opt freq)

DOI: 10.14469/hpc/2586 Metadata

Created: 2017-05-24 07:16

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 1MB 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/C22H28O4SSi.CO2/c1-7-20(18-11-9-8-10-12-18)21(22(25-3)26-28(4,5)6)27(23,24)19-15-13-17(2)14-16-19;2-1-3/h7-16,20H,1H2,2-6H3;/b22-21+;/t20-;/m0./s1
inchi InChI=1S/C23H28O6SSi/c1-6-17-18-9-7-8-10-20(18)34-29-14-27-33-21-13-16(2)11-12-19(21)30(24,25)22(17)23(26-3)28-31(4,5)15-32-29/h6-13,17H,1,15H2,2-5H3/b23-22+/t17-/m0/s1
inchi InChI=1S/C22H28O4SSi.CO2/c1-7-20(18-11-9-8-10-12-18)21(22(25-3)26-28(4,5)6)27(23,24)19-15-13-17(2)14-16-19;2-1-3/h7-16,20H,1H2,2-6H3;/b22-21+;/t20-;/m0./s1
inchikey FOPCEMBVNLAPGJ-MQDFYKAWSA-N
inchikey LECHSTSZBQZDMJ-AWZKZOKMSA-N
inchikey FOPCEMBVNLAPGJ-MQDFYKAWSA-N

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