Chiral indigo

DOI: 10.14469/hpc/6453 Metadata

Created: 2019-12-09 07:05

Last modified: 2019-12-10 08:58

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 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 11MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 5KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/6457 Sign inversions in optical rotation as a function of wavelength (ORD spectra)

Subject Keywords

KeywordValue
Gibbs_Energy -1030.810700
inchi InChI=1S/C20H16N2O2/c23-19-13-7-1-3-9-15(13)21-11-5-6-12-22-16-10-4-2-8-14(16)20(24)18(22)17(19)21/h1-4,7-10H,5-6,11-12H2/b18-17-
inchikey XBMSHMJVUNBESI-ZCXUNETKSA-N

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