TI3, -701.101727 (25.2) 10.14469/hpc/1527
DOI: 10.14469/hpc/1527 Metadata
Created: 2016-09-08 10:52
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 | 12MB | 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/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/195356 | SPECTRa version |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C6H20B2N2O4/c1-6(11,14-7(2)12)10(5)8(3,13)9-4/h10,12-13H,9H2,1-5H3/t6-/m1/s1 |
inchikey | MGEGTMUVAREZNJ-ZCFIWIBFSA-N |