Reactants -739.898213 (0.0) 10.14469/hpc/479
DOI: 10.14469/hpc/479 Metadata
Created: 2016-05-08 14:15
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 | 5MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 18MB | 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/1758 | A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for four amine cycle. |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C6H23B2N4.C2H3O2/c1-7(9-3)12(6)8(2,10-4)11-5;1-2(3)4/h9-10,12H,11H2,1-6H3;1H3 |
| inchi | InChI=1S/C3H12BN2.C3H11BN2.C2H4O2/c2*1-4(5-2)6-3;1-2(3)4/h5H,6H2,1-3H3;5-6H,1-3H3;1H3,(H,3,4) |
| inchikey | NSHXZIGIGWMRHB-UHFFFAOYSA-N |
| inchikey | JPUGRLBCIVLYPL-UHFFFAOYSA-N |