RUWFOE model of two boron units, PT between reagent and acetic acid TS
DOI: 10.14469/hpc/1063 Metadata
Created: 2016-07-24 09:02
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 | 745KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 16MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 4KB | 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/C5H20B2N5.C2H3O2/c1-8-6(9-2)12(5)7(10-3)11-4;1-2(3)4/h8-10H,11H2,1-5H3;1H3 |
| inchi | InChI=1S/C5H20B2N5.C2H4O2/c1-8-6(9-2)12(5)7(10-3)11-4;1-2(3)4/h8-10H,11H2,1-5H3;1H3,(H,3,4) |
| inchikey | ZQXRFPPTQUTIKJ-UHFFFAOYSA-N |
| inchikey | OYSMVMSHOKJCDB-UHFFFAOYSA-N |