BOB, B-Me, Reactant, @wB97XD, G = -1082.615054

DOI: 10.14469/hpc/10492 Metadata

Created: 2022-05-15 05:58

Last modified: 2022-05-18 09:05

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
gaussian-8.gjf 3KB chemical/x-gaussian-input Gaussian input file
gaussian-8.log 3MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 42MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 6KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/10436 Kinetic Isotope effects for catalytic amidation using boronate catalysts.

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/4493 Calculation @ B3LYP+GD3

Subject Keywords

KeywordValue
Gibbs_Energy -1082.615054
inchi InChI=1S/C6H12B2O5.C2H4O2.2CH5N/c1-5-9-7(3)11-6(2)12-8(4,10-5)13-7;1-2(3)4;2*1-2/h1-4H3;1H3,(H,3,4);2*2H2,1H3
inchi InChI=1S/C10H26B2N2O7/c1-8-15-11(4)17-9(2)18-12(5,16-8)21(11)24-13(6)22-19-10(3)20-23-14(7)25-21/h13H,1-7H3
inchi InChI=1S/C6H12B2O5.C2H4O2.2CH5N/c1-5-9-7(3)11-6(2)12-8(4,10-5)13-7;1-2(3)4;2*1-2/h1-4H3;1H3,(H,3,4);2*2H2,1H3
inchikey UZACALVKCOKVJJ-UHFFFAOYSA-N
inchikey VNPHPEJYXKUFLG-UHFFFAOYSA-N

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