Ph-Stevens, 1,2 with inversion "allowed" UHF TS for C-N bond formation G = -522.799570
DOI: 10.14469/hpc/7833 Metadata
Created: 2021-01-26 08:34
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 | 529KB | 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 | -522.799570 |
| inchi | InChI=1S/C12H19N/c1-11(2)13(3,4)10-12-8-6-5-7-9-12/h5-9H,10H2,1-4H3 |
| inchi | InChI=1S/C7H7.C5H12N/c1-7-5-3-2-4-6-7;1-5(2)6(3)4/h2-6H,1H2;1-4H3 |
| inchi | InChI=1S/C12H19N/c1-11(2)13(3,4)10-12-8-6-5-7-9-12/h5-9H,10H2,1-4H3 |
| inchikey | DEBJOBSQZMRNET-UHFFFAOYSA-N |
| inchikey | AGIREAUBRBDKSA-UHFFFAOYSA-N |