10.14469/hpc/4452 with amine added to carbonyl and PT (TI4 = -1083.041324) G = -1082.988629
DOI: 10.14469/hpc/8274 Metadata
Created: 2021-05-26 15:28
Last modified: 2021-06-06 07:56
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 | 452KB | 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/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1082.988629 |
| inchi | InChI=1S/C7H19B2NO6.C3H7NO/c1-6(11)14-9(4,16-8(3)13)15-7(2,12)10-5;1-3(5)4-2/h12-13H,10H2,1-5H3;1-2H3,(H,4,5)/t7-;/m1./s1 |
| inchikey | MVSZDSBTOBGSDN-OGFXRTJISA-N |