TI3, -720.493733 (20.3) 10.14469/hpc/1255, 10.14469/ch/195322
DOI: 10.14469/hpc/1255 Metadata
Created: 2016-08-10 13:09
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 | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 15MB | 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/1621 | A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for three amine cycle. |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/ch/195322 | SPECTRa version |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C7H23B2N3O3/c1-7(13,15-8(2)10-4)12(6)9(3,14)11-5/h10,12,14H,11H2,1-6H3/t7-/m1/s1 |
| inchikey | PXYYXMFEYAQXAF-SSDOTTSWSA-N |