boronic new, C...N formation Sheppards proposal, O replacing bridging N TS, OH replacing NHMe, IRC
DOI: 10.14469/hpc/1627 Metadata
Created: 2016-09-20 15:36
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 | 2KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 5MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 12MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 0 | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/312 | Amide |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C4H12BNO3.C2H8BNO/c1-4(7,6-3)9-5(2)8;1-3(5)4-2/h6-8H,1-3H3;4-5H,1-2H3/t4-;/m1./s1 |
| inchikey | HLOAUNYCHBDPTI-PGMHMLKASA-N |