The White City, reactant, half-ionic -649.725635

DOI: 10.14469/hpc/4610 Metadata

Created: 2018-08-06 13:20

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 2KB chemical/x-gaussian-input Gaussian input file
gaussian.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 4MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 3KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of

DOIDescription
10.14469/hpc/4598 The "White City Trio": Computed mechanistic pathways for the formation of an amide from an acid and an amine in non-polar solution (updated).

Metadata

KeyValue
inchi InChI=1S/C2H4O2.C2H3O2.CH6N.CH5N/c2*1-2(3)4;2*1-2/h1H3,(H,3,4);1H3;1-2H3;2H2,1H3
inchi InChI=1S/C6H18N2O4/c1-5-9-14-8(4)15-11-6(2)12(13-7-3)16-10-5/h7-8H,1-4H3
inchi InChI=1S/C2H4O2.C2H3O2.CH6N.CH5N/c2*1-2(3)4;2*1-2/h1H3,(H,3,4);1H3;1-2H3;2H2,1H3
inchikey XELGPEJLBKOZLQ-UHFFFAOYSA-N
inchikey JVUJTSNYPLLYOH-UHFFFAOYSA-N
inchikey XELGPEJLBKOZLQ-UHFFFAOYSA-N

Edit