TI2, -1390.023362 (+19.0) 10.14469/hpc/3564, Ph
DOI: 10.14469/hpc/3564 Metadata
Created: 2018-01-05 07:05
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 | 72MB | 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/3503 | A mechanistic insight into the boron-catalysed direct amidation reaction. Phenyl substituents. 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/C18H24B2N2O4.C2H4O2/c1-15(23)25-19(16-11-7-5-8-12-16)22(4)20(26-18(2,24)21-3)17-13-9-6-10-14-17;1-2(3)4/h5-14,21,24H,1-4H3;1H3,(H,3,4)/t18-;/m0./s1 |
inchi | InChI=1S/C20H28B2N2O6/c1-16(25)26-22(19-14-10-7-11-15-19)24(5)21(18-12-8-6-9-13-18)29-20(3)23(4)31-27-17(2)28-32-30(20)22/h6-15,23H,1-5H3/t20-/m1/s1 |
inchi | InChI=1S/C18H24B2N2O4.C2H4O2/c1-15(23)25-19(16-11-7-5-8-12-16)22(4)20(26-18(2,24)21-3)17-13-9-6-10-14-17;1-2(3)4/h5-14,21,24H,1-4H3;1H3,(H,3,4)/t18-;/m0./s1 |
inchikey | FSZNQYPZBUDASY-FERBBOLQSA-N |
inchikey | AOZCAQVFAWNZRS-HXUWFJFHSA-N |
inchikey | FSZNQYPZBUDASY-FERBBOLQSA-N |