BOB cycle, TS5 for catalyst regeneration O-B, amine on amide IRC => TI4 (non-ionic) , TS for loss of water -1083.007681
DOI: 10.14469/hpc/4522 Metadata
Created: 2018-06-28 05:53
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 | 2MB | 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/C6H12B2O5.C3H7NO.CH5N.H2O/c1-5(9)11-8(4)12-6(2)10-7(3)13-8;1-3(5)4-2;1-2;/h1-4H3;1-2H3,(H,4,5);2H2,1H3;1H2 |
| inchikey | YZLSCZYDUKOGMB-UHFFFAOYSA-N |