Reactant + 4H2O, -1312.363223 (+26.0) 10.14469/hpc/3204
DOI: 10.14469/hpc/3204 Metadata
Created: 2017-10-25 07:08
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 | 2MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 59MB | 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/C7H15B2NO4.C2H4O2.CH5N.4H2O/c1-6-11-8(3)10(5)9(4,12-6)14-7(2)13-8;1-2(3)4;1-2;;;;/h1-5H3;1H3,(H,3,4);2H2,1H3;4*1H2 |
inchi | InChI=1S/C10H32B2N2O10/c1-8-16-25-18-27-21-9(2)23-12(5)13(6)11(21,4)22(28-19-26-17-8)10(3)24(12)30(31(24)15)14(7)29-20-32(23)29/h15,19-20H,1-7H3 |
inchi | InChI=1S/C7H15B2NO4.C2H4O2.CH5N.4H2O/c1-6-11-8(3)10(5)9(4,12-6)14-7(2)13-8;1-2(3)4;1-2;;;;/h1-5H3;1H3,(H,3,4);2H2,1H3;4*1H2 |
inchikey | GSKQHCPJISRHNX-UHFFFAOYSA-N |
inchikey | QBYIWDUBDUZGJQ-UHFFFAOYSA-N |
inchikey | GSKQHCPJISRHNX-UHFFFAOYSA-N |