TI4, -720.514437 (7.3) 10.14469/hpc/1295, 10.14469/ch/195330
DOI: 10.14469/hpc/1295 Metadata
Created: 2016-08-13 10:13
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 | 311KB | 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/195330 | SPECTRa version |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C5H15BN2O2.C2H8BNO/c1-5(9,7-3)10-6(2)8-4;1-3(5)4-2/h7-9H,1-4H3;4-5H,1-2H3/t5-;/m1./s1 |
| inchikey | BVISIVACHWQQJU-NUBCRITNSA-N |