1,2-dichloropropane conf 3 G=-1038.409328

DOI: 10.14469/hpc/6374 Metadata

Created: 2019-12-01 08:06

Last modified: 2019-12-01 09:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 932 chemical/x-gaussian-input Gaussian input file
gaussian.log 194KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 4MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 1KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/6367 Prediction preceding experiment in chemistry - how unlucky was John Kirkwood?

Subject Keywords

KeywordValue
Gibbs_Energy -1038.409328
inchi InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3/t3-/m1/s1
inchikey KNKRKFALVUDBJE-GSVOUGTGSA-N

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