TI1, -739.884092 (8.9) 10.14469/hpc/478
DOI: 10.14469/hpc/478 Metadata
Created: 2016-05-08 14:15
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 | 791KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 18MB | 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/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)16-10(3,13-6)14(7)9(2,11-4)12-5/h11,13-14H,12H2,1-7H3 |
inchi | InChI=1S/C4H10BNO2.C3H11BN2.CH5N/c1-4(7)8-5(2)6-3;1-4(5-2)6-3;1-2/h6H,1-3H3;5-6H,1-3H3;2H2,1H3 |
inchikey | DYXTZEBBTRSFCZ-UHFFFAOYSA-N |
inchikey | TYIWPDVHCTVXGE-UHFFFAOYSA-N |