Product + MeNH2 -1083.037634 (0.0) 10.14469/hpc/3435 G3BJ
DOI: 10.14469/hpc/3435 Metadata
Created: 2017-12-13 09:55
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 | 1MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 42MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 5KB | application/xml | Optimised geometry |
wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/3436 | A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for one amine cycle + D3BJ Dispersion. |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C7H17B2NO5.C2H4O2.CH5N/c1-6(10-5)12-9(4)14-7(2)13-8(3,11)15-9;1-2(3)4;1-2/h10-11H,1-5H3;1H3,(H,3,4);2H2,1H3 |
inchi | InChI=1S/C10H26B2N2O7/c1-8(13-6)17-12(5,18-9(2)15)19-11(4)20-23-21(10(3)16)22-14-7/h13-14,20H,1-7H3 |
inchi | InChI=1S/C7H17B2NO5.C2H4O2.CH5N/c1-6(10-5)12-9(4)14-7(2)13-8(3,11)15-9;1-2(3)4;1-2/h10-11H,1-5H3;1H3,(H,3,4);2H2,1H3 |
inchikey | SECQDCHWSCHJFR-UHFFFAOYSA-N |
inchikey | WLSQNDOYNAOZLZ-UHFFFAOYSA-N |
inchikey | SECQDCHWSCHJFR-UHFFFAOYSA-N |