The White City TS3, acid as PT agent with passive amine G=-649.689910

DOI: 10.14469/hpc/4587 Metadata

Created: 2018-08-02 07:44

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 551KB 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
Gibbs_Energy -649.689910
inchi InChI=1S/C3H8NO.C2H3O2.CH5N.H2O/c1-3(5)4-2;1-2(3)4;1-2;/h4-5H,1-2H3;1H3;2H2,1H3;1H2
inchikey JOZMIZZVXYKOLL-UHFFFAOYSA-N

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