BNB cycle, Ionic intermediate, Fig 13, with MeNH2 for atom balance -1102.410792 -14.9
DOI: 10.14469/hpc/4560 Metadata
Created: 2018-07-04 07:07
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 | 49MB | 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/4462 | Computational catalysis: mechanistic reality checks. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1102.410792 |
| inchi | InChI=1S/C7H16B2NO5.C3H7NO.CH6N/c1-6(11)14-9(4,15-7(2)12)10(5)8(3)13;1-3(5)4-2;1-2/h13H,1-5H3;1-2H3,(H,4,5);1-2H3 |
| inchi | InChI=1S/C11H29B2N3O6/c1-9-14(6)23-20-10(2)17-13(5)15(7)12(4)22-26-16(8,24-19-9)25-21-11(3)18-13/h22H,1-8H3 |
| inchi | InChI=1S/C7H16B2NO5.C3H7NO.CH6N/c1-6(11)14-9(4,15-7(2)12)10(5)8(3)13;1-3(5)4-2;1-2/h13H,1-5H3;1-2H3,(H,4,5);1-2H3 |
| inchikey | PMEIGPHCMMFUET-UHFFFAOYSA-N |
| inchikey | MGLSLCXEQDBMLW-UHFFFAOYSA-N |