NH3 + CCIPh, 1,1-TS, Def2-SVPD/SCRF=DCM, G = -661.463026
DOI: 10.14469/hpc/7680 Metadata
Created: 2020-12-18 11:38
Last modified: 2020-12-18 14:31
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 938KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 3MB | 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 | -661.463026 |
inchi | InChI=1S/C6H5I.C2.H3N/c7-6-4-2-1-3-5-6;1-2;/h1-5H;;1H3 |
inchi | InChI=1S/C8H9IN/c1-7(10)9-8-5-3-2-4-6-8/h2-6,9H,10H3 |
inchi | InChI=1S/C6H5I.C2.H3N/c7-6-4-2-1-3-5-6;1-2;/h1-5H;;1H3 |
inchikey | CPDAPGWZLJZUEV-UHFFFAOYSA-N |
inchikey | CJTUJGUEQAJNRQ-UHFFFAOYSA-N |