TI1 + 4H2O -1312.380917 (+14.9) 10.14469/hpc/3212
DOI: 10.14469/hpc/3212 Metadata
Created: 2017-10-28 13:49
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 | 4KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 0 | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 6KB | application/xml | Optimised geometry |
wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/3188 | A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for one amine cycle with additional amine forming B-N-B bridge to replace B-O-B bridge. |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C8H20B2N2O4.C2H4O2.4H2O/c1-7(13)14-10(4)12(6)9(3)15-8(2,11-5)16-10;1-2(3)4;;;;/h11H2,1-6H3;1H3,(H,3,4);4*1H2/t8-;;;;;/m1...../s1 |
inchikey | NPNWRHSTHIUIGR-TXSOQRAVSA-N |