OC: 4a def2-tzvpp, aldehyde, conformer -910.860299 n-hepty nstates=150 wB97XD acetonitrile

DOI: 10.14469/hpc/4687 Metadata

Created: 2018-08-31 21:01

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 2KB chemical/x-gaussian-input Gaussian input file
gaussian.log 241KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 54MB 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

DOIDescription
10.14469/hpc/4678 Organocatalytic cyclopropanation of an enal: (computational) assignment of absolute configurations.

Subject Keywords

KeywordValue
inchi InChI=1S/C17H22N2O5/c1-2-3-4-5-6-7-13-15(11-20)17(13)14-9-8-12(18(21)22)10-16(14)19(23)24/h8-11,13,15,17H,2-7H2,1H3/t13-,15-,17-/m0/s1
inchikey RVPIXRAUMDRRER-QRTARXTBSA-N

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