TMS b3lyp/6-311g(d,p) empiricaldispersion=gd3bj scrf=(cpcm,solvent=toluene)
DOI: 10.14469/hpc/7125 Metadata
Created: 2020-04-22 12:39
Last modified: 2020-04-28 16:12
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 214KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 2MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 2KB | 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 | -449.178350 |
| inchi | InChI=1S/C4H12Si/c1-5(2,3)4/h1-4H3 |
| inchikey | CZDYPVPMEAXLPK-UHFFFAOYSA-N |