TS1 C-N stretch B-O-B bridge, 1 amine cycle TS -987.150577 (+15.7) D3BJ
DOI: 10.14469/hpc/3417 Metadata
Created: 2017-12-10 12:43
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 | 1MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 32MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 4KB | 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/C6H12B2O5.C2H4O2.CH5N/c1-5-9-7(3)11-6(2)12-8(4,10-5)13-7;1-2(3)4;1-2/h1-4H3;1H3,(H,3,4);2H2,1H3 |
inchi | InChI=1S/C6H12B2O5.C2H4O2.CH5N/c1-5(9)11-8(4)12-6(2)10-7(3)13-8;1-2(3)4;1-2/h1-4H3;1H3,(H,3,4);2H2,1H3 |
inchi | InChI=1S/C6H12B2O5.C2H4O2.CH5N/c1-5-9-7(3)11-6(2)12-8(4,10-5)13-7;1-2(3)4;1-2/h1-4H3;1H3,(H,3,4);2H2,1H3 |
inchikey | PUEYBPIQISWMDN-UHFFFAOYSA-N |
inchikey | LTURJDPYEWSWFX-UHFFFAOYSA-N |
inchikey | PUEYBPIQISWMDN-UHFFFAOYSA-N |