PhIC8 ring closure 1,1-TS, Def2-SVPD, SCRF=DCM, G = -833.095011, DG = 65.0
DOI: 10.14469/hpc/7761 Metadata
Created: 2021-01-03 14:42
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 | 5KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 5MB | 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 | -833.095011 |
inchi | InChI=1S/C8I.C6H5/c1-2-3-7-6-8(7)4-5-9;1-2-4-6-5-3-1/h;1-5H |
inchi | InChI=1S/C14H6I/c1-2-3-4-5-6-10-13-15-14-11-8-7-9-12-14/h7-9,11-12,15H |
inchi | InChI=1S/C8I.C6H5/c1-2-3-7-6-8(7)4-5-9;1-2-4-6-5-3-1/h;1-5H |
inchikey | DQCIHKFLDOVSCI-UHFFFAOYSA-N |
inchikey | VIYMNGGEWAKJPS-UHFFFAOYSA-N |