BNB cycle, TS2,Fig 13 with MeNH2 for atom balance -1102.355209
DOI: 10.14469/hpc/4552 Metadata
Created: 2018-06-30 06:43
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 | 3KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 3MB | 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 |
|---|---|
| inchi | InChI=1S/C8H20B2N2O4.C2H4O2.CH5N/c1-7(11-5)15-9(3)12(6)10(4,14)16-8(2)13;1-2(3)4;1-2/h11,14H,1-6H3;1H3,(H,3,4);2H2,1H3 |
| inchikey | DKXPFDGKRIRXKG-UHFFFAOYSA-N |