BOB cycle, TS2 (TS4, Fig 9)with MeNH2 for atom balance cartesia,-1082.972113, amine on amide, B-O cleavage, TS again, cartesian -1082.980915, Ph-B -1466.513759
DOI: 10.14469/hpc/4568 Metadata
Created: 2018-07-10 09:24
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 | 78MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 7KB | 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/C17H21B2NO5.C2H4O2.CH5N/c1-14(20-3)23-18(16-10-6-4-7-11-16)25-19(22,24-15(2)21)17-12-8-5-9-13-17;1-2(3)4;1-2/h4-13,20,22H,1-3H3;1H3,(H,3,4);2H2,1H3 |
| inchikey | WQBFCFXBYWSIKT-UHFFFAOYSA-N |