Magnesium oxalate => carbon monoxide + magnesium carbonate Def2-TZVPPD C2 symmetry, triplet

DOI: 10.14469/hpc/2327 Metadata

Created: 2017-03-20 10:56

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 5KB chemical/x-gaussian-input Gaussian input file
gaussian.log 606KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 4MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 1KB chemical/x-cml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of

DOIDescription
10.14469/hpc/333 blog

Metadata

KeyValue
inchi InChI=1S/C2O4.Mg/c3-1(4)2(5)6;
inchi InChI=1S/C2O4.Mg/c3-1(4)2(5)6;/q-2;+2
inchi InChI=1S/C2O4.Mg/c3-1(4)2(5)6;
inchikey MZRNSRNFFBIQAI-UHFFFAOYSA-N
inchikey QVCHATJJDWEUKY-UHFFFAOYSA-N

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