BOB cycle, TS2 (TS4, Fig 9) with MeNH2 for atom balance, cartesian, -1082.972113, amine on amide, B-O cleavage, TS again, cartesian -1082.980915
DOI: 10.14469/hpc/4515 Metadata
Created: 2018-06-24 12:50
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 | 3MB | 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/C7H17B2NO5.C2H4O2.CH5N/c1-6(10-5)13-8(3)15-9(4,12)14-7(2)11;1-2(3)4;1-2/h10,12H,1-5H3;1H3,(H,3,4);2H2,1H3 |
| inchikey | KTOSDSJYNBIDCN-UHFFFAOYSA-N |