DOI: 10.14469/hpc/14990 Metadata

Created: 2025-02-15 14:04

Last modified: 2025-05-02 15:28

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 calculations

Member of collection / collaboration

DOI	Description
10.14469/hpc/11903	An exploration of the mechanism of the amidation reaction using ArB(OH)2 catalysts

Members

DOI	Description
10.14469/hpc/15137	p-CN-Benzoic acid monomer G = -513.235754
10.14469/hpc/12188	Water, B3LYP+GD3+BJ/Def2-TZVPP G = -76.470403
10.14469/hpc/12086	Benzylamine, B3LYP+GD3+BJ/TZVPP G =-326.961380
10.14469/hpc/12200	o-Cl-Ph(OH)2, ωB97XD/Def2-TZVPP, G = -867.834842
10.14469/hpc/15107	p-OMe-Benzoic acid dimer. G = -1071.008156, B3LYP+GD3+BJ/TZVPP (2*monomer = -1,071.00281, DG = + 3.35)
10.14469/hpc/12316	OH-Benzoic acid dimer. B3LYP+GD3+BJ, Def2-TZVPP, G = -992.431491
10.14469/hpc/15029	Phenylboronic acid, G = -408.212856
10.14469/hpc/12201	Benzoic acid dimer, ωB97XD/Def2-TZVPP, G = -841.546099 (-420.7730495 monomer)
10.14469/hpc/15028	Product amide, ωB97XD/Def2-TZVPP, G = -671.150711, DG = -5.3
10.14469/hpc/15027	Product amide, G = -671.449683 = -747.920086 DG = -4.86 (Reactants -747.912338)
10.14469/hpc/12202	Water, ωB97XD/Def2-TZVPP, G = -76.444280
10.14469/hpc/12199	Benzylamine, ωB97XD/Def2-TZVPP, G = -326.813490
10.14469/hpc/11987	water trimer B3LYP+GD3+BG/Def2-SVPP, DCM, ⅓ G = -76.34489
10.14469/hpc/15108	p-CF3-Benzoic acid dimer. G = -1516.304588, B3LYP+GD3+BJ/TZVPP
10.14469/hpc/15082	PhB(OH)2 G = -408.388488
10.14469/hpc/12078	Benzoic acid dimer. B3LYP+GD3+BJ/TZVPP G = -841.901916/-841.898900 (-420.950958 per monomer )
10.14469/hpc/15136	p-CN-Benzoic acid dimer. G =-1026.475933, B3LYP+GD3+BJ/TZVPP (2*monomer= + 2.78)
10.14469/hpc/15177	Benzoic acid B3LYP+GD3+BJ/TZVPP monomer G = -420.948637 (-420.950958 for dimer, + 2.91 higher than dimer)

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