MeI + CCIMe, wB97Xd/Def2-SVP C2h TS G = -751.122380
DOI: 10.14469/hpc/7626 Metadata
Created: 2020-12-07 11:23
Last modified: 2020-12-07 14:13
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 | 207KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 1KB | 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 | -751.122380 |
| inchi | InChI=1S/C2.2CH3I/c3*1-2/h;2*1H3 |
| inchi | InChI=1S/C4H8I2/c1-5-3-4-6-2/h5-6H,1-2H3 |
| inchi | InChI=1S/C2.2CH3I/c3*1-2/h;2*1H3 |
| inchikey | XQQHVUMTGYNPGN-UHFFFAOYSA-N |
| inchikey | UUXBNPMFTRKMBL-UHFFFAOYSA-N |