CH3-CC-I CCSD(T)/Def2-TZVPPD/SCRF=DCM Product iodoacetylene E = -412.98136 G = -412.963264 DG = -79.1
DOI: 10.14469/hpc/7291 Metadata
Created: 2020-07-20 19:20
Last modified: 2020-07-20 20:08
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 | 4MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 2MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 994 | 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 | -412.963264 |
| inchi | InChI=1S/C3H3I/c1-2-3-4/h1H3 |
| inchikey | JHUPGXNKUPOSIE-UHFFFAOYSA-N |