Marco, 5f (0,2,21,24 ppm obs) 3.8, 4.9 calc
DOI: 10.14469/hpc/3655 Metadata
Created: 2018-02-20 07:24
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 | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 54MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 7KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/312 | Amide |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C12H39B3N6O3/c1-16(2)13(17(3)4)22-14(18(5)6,19(7)8)24-15(23-13,20(9)10)21(11)12/h16,18,20H,1-12H3 |
| inchikey | MKXMTIFEFXMONJ-UHFFFAOYSA-N |