6-rule acetic acid + methanol TS1 -550.034801
DOI: 10.14469/hpc/5341 Metadata
Created: 2019-03-30 09:10
Last modified: 2019-03-30 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 | 239KB | 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 | -550.034801 |
| inchi | InChI=1S/C3H6O2.CH6N3.HO/c1-3(4)5-2;2-1(3)4;/h1-2H3;2-4H2;1H |
| inchi | InChI=1S/C4H13N3O3/c1-4(8)9-11-6-3(5)7-12-10(4)2/h6-7,9H,5H2,1-2H3/t4-/m0/s1 |
| inchi | InChI=1S/C3H6O2.CH6N3.HO/c1-3(4)5-2;2-1(3)4;/h1-2H3;2-4H2;1H |
| inchikey | JDHIUHXRUQNXHN-BYPYZUCNSA-N |
| inchikey | YNTRGSAVBOKIRV-UHFFFAOYSA-N |