CH3-I-CC B3LYP+GD3+BJ/Def2-TZVPPD/SCRF=DCM
DOI: 10.14469/hpc/7709 Metadata
Created: 2020-12-23 10:25
Last modified: 2020-12-23 11:33
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 | 187KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 2MB | 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/7616 | Routes involving no free C2 in a DFT-computed mechanistic model for the reported room-temperature chemical synthesis of C2. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -413.767624 |
| inchi | InChI=1S/C2I.CH3/c1-2-3;/h;1H3 |
| inchi | InChI=1S/C3H4I/c1-3-4-2/h4H,2H3 |
| inchi | InChI=1S/C2I.CH3/c1-2-3;/h;1H3 |
| inchikey | UUPZFIIDWRSWKB-UHFFFAOYSA-N |
| inchikey | HDSHUFULUIEYLF-UHFFFAOYSA-N |