OC: TS5 C-Cl cleavage to form carbene in the presence of di-isopropyl amine -1837.101534

DOI: 10.14469/hpc/4641 Metadata

Created: 2018-08-23 06:31

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 4KB chemical/x-gaussian-input Gaussian input file
gaussian.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 0 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

DOIDescription
10.14469/hpc/4642 Organocatalytic Cyclopropanation of an enal: (computational) mechanistic understanding

Subject Keywords

KeywordValue
Gibbs_Energy -1837.101534
inchi InChI=1S/C7H4N2O4.C7H12N.C6H15N.Cl.H2O/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;1-2-5-8-6-3-4-7-8;1-5(2)7-6(3)4;;/h1-4H;2,5H,1,3-4,6-7H2;5-7H,1-4H3;;1H2
inchikey LUELQQNJBKRIKC-UHFFFAOYSA-N

Edit