Cl6Al2.ClCN TS G = -4031.767296 (DG = 51.2)
DOI: 10.14469/hpc/7574 Metadata
Created: 2020-11-24 06:59
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 | 895KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 20MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 3KB | 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 | -4031.767296 |
inchi | InChI=1S/C7H6ClN.2Al.6ClH/c8-7(9)6-4-2-1-3-5-6;;;;;;;;/h1-6H;;;6*1H/q;+2;+4;;;;;;/p-6 |
inchi | InChI=1S/C6H6.CClN.2Al.6ClH/c1-2-4-6-5-3-1;2-1-3;;;;;;;;/h1-6H;;;;6*1H/q;;2*+2;;;;;;/p-4 |
inchi | InChI=1S/C7H6ClN.2Al.6ClH/c8-7(9)6-4-2-1-3-5-6;;;;;;;;/h1-6H;;;6*1H/q;+2;+4;;;;;;/p-6 |
inchikey | NLUIJLMBLHUKLN-UHFFFAOYSA-J |
inchikey | KGOIPQQGRODJNH-UHFFFAOYSA-H |