DOI: 10.14469/hpc/6494 Metadata

Created: 2019-12-18 13:52

Last modified: 2019-12-19 09:30

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	47KB	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

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

Subject Keywords

Keyword	Value
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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