BOB cycle, TS3 for catalyst regeneration O-B, amine on OH, ionic intermediate => TS -1083.027406
DOI: 10.14469/hpc/4463 Metadata
Created: 2018-06-14 05:57
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 452KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 42MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 5KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/4462 | Computational catalysis: mechanistic reality checks. |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C4H10B2O4.C3H7NO.C2H3O2.CH6N/c1-4(7)9-6(3)10-5(2)8;1-3(5)4-2;1-2(3)4;1-2/h8H,1-3H3;1-2H3,(H,4,5);1H3;1-2H3 |
| inchikey | OSLYENVUBWALSB-UHFFFAOYSA-N |