The White City TS1 with extra amine -649.702436

DOI: 10.14469/hpc/4588 Metadata

Created: 2018-08-04 07:03

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'

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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 -649.702436
inchi InChI=1S/C3H9NO2.C2H4O2.CH5N/c1-3(5,6)4-2;1-2(3)4;1-2/h5H,4H2,1-2H3;1H3,(H,3,4);2H2,1H3/t3-;;/m1../s1
inchikey NQAOOFQENGYBLA-HWYNEVGZSA-N

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