TI1, -720.508228 (11.2) 10.14469/hpc/1254, 10.14469/ch/195324
DOI: 10.14469/hpc/1254 Metadata
Created: 2016-08-10 13:08
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 | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 15MB | 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/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/195324 | SPECTRa repository version |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C4H10BNO2.C3H13BN2O/c1-4(7)8-5(2)6-3;1-4(7,5-2)6-3/h6H,1-3H3;5,7H,6H2,1-3H3 |
| inchikey | SYQUYQSYYWWZHX-UHFFFAOYSA-N |