Marco, 3b (2, 22 ppm obs) 7.6 calc
DOI: 10.14469/hpc/3656 Metadata
Created: 2018-02-20 11:30
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 | 76MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 8KB | 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/C28H22B2O8/c1-3-11-21(12-4-1)19-27-35-29(31-23-15-7-8-16-24(23)32-29)37-28(20-22-13-5-2-6-14-22)38-30(36-27)33-25-17-9-10-18-26(25)34-30/h1-18H,19-20H2 |
| inchikey | ZKJXCYIHMPEICM-UHFFFAOYSA-N |