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DOI: 10.14469/hpc/8607 Metadata
Created: 2021-07-22 09:46
Last modified: 2021-07-22 10:06
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| input.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| chk.fchk | 2MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/8420 | test |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs Energy | -576.119116 |
| inchi | InChI=1S/C4H9O.CH3O.2H2O.HO/c1-4(2)5-3;1-2;;;/h1-3H3;1H3;2*1H2;1H |
| inchikey | XCWPQEVSWMHHSS-UHFFFAOYSA-N |