B-O-B system. TS2 using MeNH2 as carrier instead of MeCO2H, no B-O cleavage TS -1082.976160 (-2.54 lower than TS4)
DOI: 10.14469/hpc/4490 Metadata
Created: 2018-06-17 06:00
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/4462 | Computational catalysis: mechanistic reality checks. |
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(14(7)23-19-9(2)15)16-11(4)17-10(3)18-12(5,20-11)21-22-13-6/h14H,13H2,1-7H3 |
| 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 | UIWQJSFDKUHQCO-UHFFFAOYSA-N |
| inchikey | SECQDCHWSCHJFR-UHFFFAOYSA-N |