Amide trimer, no salt present
DOI: 10.14469/hpc/12525 Metadata
Created: 2023-05-01 20:25
Last modified: 2023-05-03 23:18
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| LiCl-aromatic-12.gjf | 815 | chemical/x-gaussian-input | Gaussian input file |
| LiCl-aromatic-12.log | 179KB | chemical/x-gaussian-log | Gaussian log file |
| LiCl-aromatic.fchk | 4MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -506.135656 |
| inchi | InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9) |
| inchikey | ZFSLODLOARCGLH-UHFFFAOYSA-N |