Benzamide + bromonium ion complex, wB97XD/Def2-TZVPP SCRF=DCM, G = -3209.465256 DG = 17.0
DOI: 10.14469/hpc/14933 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-amide.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| cyclobromonium-cation-amide.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 23MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 41MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/344 | braddock |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -3209.465256 |
| inchi | InChI=1S/C13H17BrNO/c14-11-8-4-5-9-12(11)16-13(15)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9,15H2/t11-,12-/m0/s1 |
| inchikey | SISRDGZZQBTJER-RYUDHWBXSA-N |