NaCl aromatic, amide trimer
DOI: 10.14469/hpc/12523 Metadata
Created: 2023-05-01 15:57
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-11.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
LiCl-aromatic-11.log | 493KB | chemical/x-gaussian-log | Gaussian log file |
LiCl-aromatic.fchk | 12MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -2373.985577 |
inchi | InChI=1S/C3H6N3O3.3Cl.3Na/c7-1-4-2(8)6-3(9)5-1;;;;;;/h1-6H;;;;;;/q-3;;;;3*+1 |
inchi | InChI=1S/C3H3N3O3.3ClH.3Na/c7-1-4-2(8)6-3(9)5-1;;;;;;/h4-6H;3*1H;;;/q-3;;;;3*+2/p-3 |
inchi | InChI=1S/C3H3N3O3.3Cl.3Na/c7-1-4-2(8)6-3(9)5-1;;;;;;/h4-6H;;;;;;/q-3;;;;3*+1 |
inchikey | LCYMIOQFPJCEQF-UHFFFAOYSA-K |
inchikey | HDBBAPXZDGFBHU-UHFFFAOYSA-N |
inchikey | HFDVNUZSIRUWBM-UHFFFAOYSA-N |