Magnesium oxalate > carbon monoxide + magnesium carbonate Def2-TZVPPD

DOI: 10.14469/hpc/2320 Metadata

Created: 2017-03-19 08:02

Last modified: 2017-03-19 09:43

Author: Henry Rzepa

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 5KB chemical/x-gaussian-input Gaussian input file
gaussian.log 130KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 3MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 1KB chemical/x-cml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'
oxalate.log 149KB chemical/x-gaussian-log Starting point oxalate, showing small -ve force constant for rotation of orthogonal conformer
oxalate-rotation.gif 516KB image/gif Animation of normal mode for Starting point oxalate, showing small -ve force constant for rotation of orthogonal conformer

Member of

DOIDescription
10.14469/hpc/177 Computation data for Henry Rzepa's blog

Metadata

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

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