MeI wB97XD/Def2-SVPD DCM E = -337.646958184, 2* = -675.293916368 ==-751.0719338797; G = 2*-337.635095 = -675.27019 == -751.062183
DOI: 10.14469/hpc/7714 Metadata
Created: 2020-12-23 10:45
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 | 4KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 100KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 357KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 757 | 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 | -337.635095 |
| inchi | InChI=1S/CH3I/c1-2/h1H3 |
| inchikey | INQOMBQAUSQDDS-UHFFFAOYSA-N |