Species 3, B3LYP+GD3+BJ/Def2-SVPP, G = -1453.746499

DOI: 10.14469/hpc/11699 Metadata

Created: 2022-11-03 14:58

Last modified: 2022-11-07 16:35

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-29-6.gjf 2KB chemical/x-gaussian-input Gaussian input file
checkpoint-29-6.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 3MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 4KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/11700 Molecule collection for catalytic amidation using a single-boron catalyst model for B(OR)3 and B(OR)R'

Subject Keywords

KeywordValue
Gibbs_Energy -1453.746499
inchi InChI=1S/C5H14BNO2S2.C2H4O2/c1-5(8)9-6(7-2,10-3)11-4;1-2(3)4/h7H2,1-4H3;1H3,(H,3,4)
inchi InChI=1S/C7H18BNO4S2/c1-6(10)13-8(14-4,15-5)9(3)16-11-7(2)12-17-13/h9H,1-5H3
inchi InChI=1S/C5H14BNO2S2.C2H4O2/c1-5(8)9-6(7-2,10-3)11-4;1-2(3)4/h7H2,1-4H3;1H3,(H,3,4)
inchikey XINHLSCFCHQBSJ-UHFFFAOYSA-N
inchikey AFBGINLNSGYYPU-UHFFFAOYSA-N

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