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DOI: 10.14469/hpc/8604 Metadata

Created: 2021-07-22 09:17

Last modified: 2021-07-22 10:05

Author: Christopher Cave-Ayland

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 calculation

Files

FilenameSizeTypeDescription
input.gjf 1KB chemical/x-gaussian-input Gaussian input file
input.log 1MB chemical/x-gaussian-log Gaussian log file
chk.fchk 2MB chemical/x-gaussian-checkpoint Formatted checkpoint file

Member of collection / collaboration

DOIDescription
10.14469/hpc/8420 test

Subject Keywords

KeywordValue
Gibbs Energy -576.119116
inchi InChI=1S/C4H9O.CH3O.2H2O.HO/c1-4(2)5-3;1-2;;;/h1-3H3;1H3;2*1H2;1H
InChI InChI=1S/C4H9O.CH3O.2H2O.HO/c1-4(2)5-3;1-2;;;/h1-3H3;1H3;2*1H2;1H
inchikey XCWPQEVSWMHHSS-UHFFFAOYSA-N
InChIKey XCWPQEVSWMHHSS-UHFFFAOYSA-N

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