anti-Bredt 4 distance 0.357, mu 1694
DOI: 10.14469/hpc/14896 Metadata
Created: 2025-01-05 11:32
Last modified: 2025-01-05 13:39
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| bredt4.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| bredt4.log | 416KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 11MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 25MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14898 | Molecules of the Year - 2024. A crystal structure perspective on anti-Bredt olefins. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -5497.183586 |
| inchi | InChI=1S/C9H10Br2/c10-9(11)7-4-5-1-2-6(3-5)8(7)9/h1,6-8H,2-4H2/t6-,7-,8+/m1/s1 |
| inchikey | ITKBYNWYIQGYOL-PRJMDXOYSA-N |