Magnesium oxalate => carbon monoxide + magnesium carbonate Def2-TZVPP IRC

DOI: 10.14469/hpc/2324 Metadata

Created: 2017-03-19 12:51

Author: Henry Rzepa

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 5KB chemical/x-gaussian-input Gaussian input file
gaussian.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 3MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 1KB application/xml 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;/q-2;+2
inchi InChI=1S/C2O4.Mg/c3-1-2(4,5)6-1;/q-2;+2
inchi InChI=1S/C2O4.Mg/c3-1(4)2(5)6;/q-2;+2
inchikey QVCHATJJDWEUKY-UHFFFAOYSA-N
inchikey ZINJRRCJUPQRNP-UHFFFAOYSA-N
inchikey QVCHATJJDWEUKY-UHFFFAOYSA-N

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