anti-Bredt 2, centrodi distance 0.505
DOI: 10.14469/hpc/14895 Metadata
Created: 2025-01-05 11:15
Last modified: 2025-01-05 13:40
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| bredt2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| bredt2.log | 553KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 9MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 16MB | 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 | -351.118518 |
| inchi | InChI=1S/C9H14/c1-9(2)7-3-4-8(9)6-5-7/h3,8H,4-6H2,1-2H3/t8-/m0/s1 |
| inchikey | NTBFBOCWHBECFD-QMMMGPOBSA-N |