L-malic-acid12-O ORD

DOI: 10.14469/hpc/6496 Metadata

Created: 2019-12-18 13:58

Last modified: 2019-12-19 09:32

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 1KB chemical/x-gaussian-input Gaussian input file
gaussian.log 48KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 5MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 2KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/6510 L-Malic acid: An exercise in conformational analysis impacting upon optical rotatory dispersion (ORD).

Subject Keywords

KeywordValue
inchi InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
inchikey BJEPYKJPYRNKOW-REOHCLBHSA-N

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