OC: TS4 -1544.811283

DOI: 10.14469/hpc/4627 Metadata

Created: 2018-08-17 16:31

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 2KB chemical/x-gaussian-input Gaussian input file
gaussian.log 613KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 11MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 4KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/4642 Organocatalytic Cyclopropanation of an enal: (computational) mechanistic understanding

Subject Keywords

KeywordValue
Gibbs_Energy -1544.811283
inchi InChI=1S/C14H16N3O4.Cl.H2O/c18-16(19)13-7-6-12(14(11-13)17(20)21)5-1-2-8-15-9-3-4-10-15;;/h2,5-8,11H,1,3-4,9-10H2;;1H2/b8-2+;;
inchikey LOAOWSVVORBIDX-SZPWSVBHSA-N

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