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
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
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 collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
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 |