Product, 1st cycle -816.409176 (0.0) 10.14469/hpc/1766
DOI: 10.14469/hpc/1766 Metadata
Created: 2016-10-12 14:32
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 | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 20MB | 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/1758 | A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for four amine cycle. |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C3H11BN2.C2H8BNO.C2H4O2.CH5N/c1-4(5-2)6-3;1-3(5)4-2;1-2(3)4;1-2/h5-6H,1-3H3;4-5H,1-2H3;1H3,(H,3,4);2H2,1H3 |
| inchi | InChI=1S/C8H28B2N4O3/c1-8(15-18-11-4)16-21-17-10(3)14(7)19-12(5)9(2)13(6)20-17/h12H,11H2,1-7H3 |
| inchikey | Try -H option for more information. |
| inchikey | WYFZAGUFXRFSMW-UHFFFAOYSA-N |
| inchikey | NLMSQYMGRKGOCJ-UHFFFAOYSA-N |
| inchikey | Try -H option for more information. |