TS3, PT -701.102368 (24.8) 10.14469/hpc/1577
DOI: 10.14469/hpc/1577 Metadata
Created: 2016-09-10 17:00
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 | 728KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 12MB | 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/1622 | A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for two amine cycle. |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/ch/195393 | SPECTRa version |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C6H20B2N2O4/c1-6(11,14-7(2)12)10(5)8(3,13)9-4/h9-13H,1-5H3/t6-/m1/s1 |
| inchikey | FIUBMLYXDGVWAD-ZCFIWIBFSA-N |