PhIC6 ring closure, 1,1-TS, Def2-SVPD, SCRF=DCM IRC
DOI: 10.14469/hpc/7764 Metadata
Created: 2021-01-04 06:46
Last modified: 2021-01-04 09:33
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 4MB | 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 |
---|---|
inchi | InChI=1S/C6H5I.C6/c7-6-4-2-1-3-5-6;1-4-2-6(4)3-5(1)6/h1-5H; |
inchi | InChI=1S/C12H6I/c1-2-3-4-8-11-13-12-9-6-5-7-10-12/h5-7,9-10,13H |
inchi | InChI=1S/C6H5I.C6/c7-6-4-2-1-3-5-6;1-4-2-6(4)3-5(1)6/h1-5H; |
inchikey | ITIDAXGZIPTFHT-UHFFFAOYSA-N |
inchikey | RQNRBFMGPXALOU-UHFFFAOYSA-N |
inchikey | ITIDAXGZIPTFHT-UHFFFAOYSA-N |