Py-CC-OPh 1,2-dimerisation, Def2-TZVPPD, SCRF=DCM, G = -631.024907 => -631.024878
DOI: 10.14469/hpc/8313 Metadata
Created: 2021-06-03 14:49
Last modified: 2021-06-03 15:00
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 | 34MB | 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 | -631.024878 |
| inchi | InChI=1S/C7H5N.C6H5O/c1-2-8-6-4-3-5-7-8;7-6-4-2-1-3-5-6/h3-7H;1-5H |
| inchikey | RUCRLSUUPRCORQ-UHFFFAOYSA-N |