B3LYP/Def2-TZVPP, GD3BJ, initial TS boat Methyl cis guess(mix)
DOI: 10.14469/hpc/13616 Metadata
Created: 2024-01-14 14:31
Last modified: 2024-01-18 09:38
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| spirocyclic-azetidines-boat-3-10-2-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| spirocyclic-azetidines-boat-3-10-2-2.log | 99KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 30MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 41MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13648 | Spirocyclic azetidines, R = Me, boat conformations |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C8H14.CClNO3S/c1-7-3-5-8(2)6-4-7;2-7(5,6)3-1-4/h8H,1,3-6H2,2H3; |
| inchikey | YWVJLPBIJQMQKP-UHFFFAOYSA-N |