TI2, -739.863764 (21.6) 10.14469/hpc/1061
DOI: 10.14469/hpc/1061 Metadata
Created: 2016-07-23 12:55
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 | 761KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 18MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 5KB | 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/C8H26B2N4O2/c1-8(15)13(6)9(2,11-4)14(7)10(3,12-5)16-8/h11-15H,1-7H3/t8-/m1/s1 |
| inchi | InChI=1S/C5H15BN2O2.C3H11BN2/c1-5(9,7-3)10-6(2)8-4;1-4(5-2)6-3/h7-9H,1-4H3;5-6H,1-3H3/t5-;/m1./s1 |
| inchikey | JRDQOWGEWFNUJZ-MRVPVSSYSA-N |
| inchikey | REAMPPKHRYSEME-NUBCRITNSA-N |