OC: 4a def2-tzvpp, nmr(spinspin,mixed) aldehyde, NO2 conformer
DOI: 10.14469/hpc/4661 Metadata
Created: 2018-08-26 05:45
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 | 1KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 200KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 31MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 3KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/4650 | Organocatalytic cyclopropanation of an enal: (computational) product stereochemical assignments. |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C11H10N2O5/c1-6-9(5-14)11(6)8-3-2-7(12(15)16)4-10(8)13(17)18/h2-6,9,11H,1H3/t6-,9-,11-/m0/s1 |
| inchikey | GFODCHDYBGYDQF-IHBFAXJASA-N |