Stevens, 1,2 with inversion "allowed" UHF, TS C-N bond G = -291.945367
DOI: 10.14469/hpc/7827 Metadata
Created: 2021-01-25 10:00
Last modified: 2021-01-28 10:59
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 | 319KB | 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 | -291.945367 |
| inchi | InChI=1S/C5H12N.CH3/c1-5(2)6(3)4;/h1-4H3;1H3 |
| inchikey | CXJAGQXKGSCULO-UHFFFAOYSA-N |