B3LYP/Def2-TZVPP, GD3BJ, TS Chair, t-butyl trans, G = -1608.264075
DOI: 10.14469/hpc/13633 Metadata
Created: 2024-01-16 07:28
Last modified: 2024-02-22 07:45
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| spirocyclic-azetidines-4-3-7-5.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| spirocyclic-azetidines-4-3-7-5.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| spirocyclic-azetidines.fchk | 30MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 58MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13645 | Spirocyclic-azetidines, R = t-Butyl |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/13839 | Lower energy isomer on alt alkene face |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1608.264075 |
| inchi | InChI=1S/C11H20.CClNO3S/c1-9-5-7-10(8-6-9)11(2,3)4;2-7(5,6)3-1-4/h10H,1,5-8H2,2-4H3; |
| inchikey | LVLCZOMHMHWLJF-UHFFFAOYSA-N |