B3LYP/Def2-TZVPP, GD3BJ, TS boat Methyl cis G = -1490.343617, DG = 1.75 (~95:5) => 2nd step G = -1490.343482
DOI: 10.14469/hpc/13623 Metadata
Created: 2024-01-15 09:05
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 |
|---|---|---|---|
| checkpoint-7.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-7.log | 215KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-7.fchk | 19MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 33MB | 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 |
|---|---|
| Gibbs_Energy | -1490.343482 |
| inchi | InChI=1S/C9H14ClNO3S/c1-7-2-4-8(5-3-7)6-9(12)11-15(10,13)14/h7H,2-6H2,1H3 |
| inchikey | AUQWLSCDMYGZGQ-UHFFFAOYSA-N |