Cyclic bromonium ion, wB97XD/Def2-TZVPP SCRF=DCM, G = -2808.549976 Sum = -3,209.438102
DOI: 10.14469/hpc/14930 Metadata
Created: 2025-02-04 15:40
Last modified: 2025-02-04 16:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| cyclobromonium-cation.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| cyclobromonium-cation.log | 371KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 5MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 16MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/344 | braddock |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2808.549976 |
| inchi | InChI=1S/C6H10Br/c7-6-4-2-1-3-5-6/h4,6H,1-3,5H2/t6-/m0/s1 |
| inchi | InChI=1S/C6H11Br/c1-2-4-6-5(3-1)7-6/h5-7H,1-4H2/t5-,6+ |
| inchi | InChI=1S/C6H10Br/c7-6-4-2-1-3-5-6/h4,6H,1-3,5H2/t6-/m0/s1 |
| inchikey | SGWREVFCMHRWLK-OLQVQODUSA-N |
| inchikey | XGLVMYCRNMPHQN-LURJTMIESA-N |