Cl6Al2.ClCN reactant G = -4031.848978
DOI: 10.14469/hpc/7573 Metadata
Created: 2020-11-24 06:58
Last modified: 2020-11-24 14:01
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 | 2MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 20MB | 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 | -4031.848978 |
inchi | InChI=1S/C6H6.CClN.2Al.6ClH/c1-2-4-6-5-3-1;2-1-3;;;;;;;;/h1-6H;;;;6*1H/q;;+2;+4;;;;;;/p-6 |
inchi | InChI=1S/C7H7Cl2N.2Al.5ClH/c8-7-10-12(7)6-4-2-1-3-5(6)11-9;;;;;;;/h1-4,9H;;;5*1H/q+1;;+2;;;;;/p-3 |
inchi | InChI=1S/C6H6.CClN.2Al.6ClH/c1-2-4-6-5-3-1;2-1-3;;;;;;;;/h1-6H;;;;6*1H/q;;+2;+4;;;;;;/p-6 |
inchikey | LGFQLWUKBDICND-UHFFFAOYSA-K |
inchikey | WQJYOHIBTGFCNU-UHFFFAOYSA-H |