PhIC6 ring closure reactant, Def2-SVPD, SCRF=DCM, G = -757.140382
DOI: 10.14469/hpc/7757 Metadata
Created: 2021-01-03 09:50
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 | 274KB | 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 |
|---|---|
| Gibbs_Energy | -757.140382 |
| inchi | InChI=1S/C6I.C6H5/c1-2-3-4-5-6-7;1-2-4-6-5-3-1/h;1-5H |
| 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/C6I.C6H5/c1-2-3-4-5-6-7;1-2-4-6-5-3-1/h;1-5H |
| inchikey | RQNRBFMGPXALOU-UHFFFAOYSA-N |
| inchikey | PPRWRSLMOGWHRL-UHFFFAOYSA-N |