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

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
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

DOIDescription
10.14469/hpc/4650 Organocatalytic cyclopropanation of an enal: (computational) product stereochemical assignments.

Subject Keywords

KeywordValue
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

Edit