6-rule acetic acid + methanol reactant, -550.064964
DOI: 10.14469/hpc/5338 Metadata
Created: 2019-03-29 09:29
Last modified: 2019-03-29 10:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 414KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 2KB | application/xml | 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 |
---|---|
Gibbs_Energy | -550.064964 |
inchi | InChI=1S/C2H4O2.CH5N3.CH4O/c1-2(3)4;2-1(3)4;1-2/h1H3,(H,3,4);2H,3-4H2;2H,1H3 |
inchi | InChI=1S/C4H13N3O3/c1-3-9-12-6-4(5-11-8-2)7-13-10-3/h5-7,9H,1-2H3 |
inchi | InChI=1S/C2H4O2.CH5N3.CH4O/c1-2(3)4;2-1(3)4;1-2/h1H3,(H,3,4);(H5,2,3,4);2H,1H3 |
inchikey | RKBYSGICLOWOHV-UHFFFAOYSA-N |
inchikey | XRDOZMJCGOKPKJ-UHFFFAOYSA-N |
inchikey | QOBSQUHNGTYQTR-UHFFFAOYSA-N |