Ph-Stevens, 1,2 with inversion "allowed" UHF RP for C-N bond formation G = -522.799570, IRC => ion pair
DOI: 10.14469/hpc/7838 Metadata
Created: 2021-01-26 19:02
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 | 2KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 268KB | 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/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -522.828044 |
| inchi | InChI=1S/C7H7.C5H12N/c1-7-5-3-2-4-6-7;1-5(2)6(3)4/h2-6H,1H2;1-4H3 |
| inchikey | DEBJOBSQZMRNET-UHFFFAOYSA-N |