B3LYP/Def2-TZVPP, GD3BJ, TS chair OCH2Ph, cis alt pi-face G = -1796.674056 (-1796.676682) IRC
DOI: 10.14469/hpc/14292 Metadata
Created: 2024-05-26 04:52
Last modified: 2024-05-26 14:03
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-23.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-23.log | 7MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-23.fchk | 37MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 67MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13646 | Spirocyclic-azetidines, R = OCH2Ph (Benzyl) |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C14H18O.CClNO3S/c1-12-7-9-14(10-8-12)15-11-13-5-3-2-4-6-13;2-7(5,6)3-1-4/h2-6,14H,1,7-11H2; |
| inchikey | LQZUTXADZZABDD-UHFFFAOYSA-N |