The White City TS1 with extra amine -649.702436, amine as PT -649.702307

DOI: 10.14469/hpc/4609 Metadata

Created: 2018-08-06 06:25

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 987KB 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 -649.702307
inchi InChI=1S/C3H10NO2.C2H3O2.CH5N/c1-3(5,6)4-2;1-2(3)4;1-2/h5-6H,4H2,1-2H3;1H3;2H2,1H3
inchi InChI=1S/C3H9NO2.C2H3O2.CH6N/c1-3(5,6)4-2;1-2(3)4;1-2/h5H,4H2,1-2H3;1H3;1-2H3/t3-;;/m1../s1
inchi InChI=1S/C3H10NO2.C2H3O2.CH5N/c1-3(5,6)4-2;1-2(3)4;1-2/h5-6H,4H2,1-2H3;1H3;2H2,1H3
inchikey XTPOKMNRLGRMTP-HWYNEVGZSA-N
inchikey AAEKKDASBMVKGP-UHFFFAOYSA-N

Edit