Ph-cho-Stevens, Reactant, TS for C-N cleavage, G = -596.809764, <S**2>= 0.4214
DOI: 10.14469/hpc/7847 Metadata
Created: 2021-01-28 14:39
Last modified: 2024-09-08 07:52
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 858KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 5MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 4KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/7855 | The Stevens rearrangement: how history gives us new insights. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -596.809764 |
| inchi | InChI=1S/C7H7.C5H10NO/c1-7-5-3-2-4-6-7;1-5(4-7)6(2)3/h2-6H,1H2;4H,1-3H3 |
| inchikey | OFVJYZXDQDGNJP-UHFFFAOYSA-N |