TI2, -720.519825 (3.9) 10.14469/hpc/1266
DOI: 10.14469/hpc/1266 Metadata
Created: 2016-08-11 10:31
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/195329 | SPECTRa 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 |