DOI: 10.14469/hpc/15076 Metadata

Created: 2025-03-25 13:18

Last modified: 2025-04-01 06:44

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/15017	Catalytic amidation: Three boron + three amine, cyclic boroxine catalyst

Members

DOI	Description
10.14469/hpc/15011	ArB(OH)2-cyclic-boroxine-trimer+benzoic+amine-ts, Def2-TZVPP, G= -4197.419997, DG = 26.9, (lowest cyclic) IRC reverse - original
10.14469/hpc/15089	ArB(OH)2-cyclic- 3A3B,, Def2-TZVPP, G = -4197.420062, DG = 26.9, (lowest cyclic), => ClAr conformer IRC Forward
10.14469/hpc/15075	ArB(OH)2-cyclic- 3A3B,, Def2-TZVPP, G = -4197.420062, DG = 26.9, (lowest cyclic) IRC forward with restart planned
10.14469/hpc/15003	ArB(OH)2-cyclic-boroxine-trimer+benzoic+amine-ts, Def2-TZVPP, G = -4197.419997, DG = 26.9, (lowest cyclic) IRC reverse
10.14469/hpc/15087	ArB(OH)2-cyclic-trimer+benzoic+amine-ts, Def2-TZVPP, (Reactants -4,197.462894) DG = 26.9, (lowest cyclic) ==> TS for amine complex, -4197.428524, DG = 21.6, DDG = -5.35 IRC Forward
10.14469/hpc/15004	ArB(OH)2-cyclic-boroxine-trimer+benzoic+amine-ts, Def2-TZVPP, G = -4197.419997, DG = 26.9, (lowest cyclic) IRC forward
10.14469/hpc/15074	ArB(OH)2-cyclic- 3A3B,, Def2-TZVPP, G = -4197.420062, DG = 26.9, (lowest cyclic) IRC reverse with restart planned
10.14469/hpc/15085	ArB(OH)2-cyclic-trimer+benzoic+amine-ts, Def2-TZVPP, (Reactants -4,197.462894) DG = 26.9, (lowest cyclic) ==> TS for amine complex, -4197.428524, DG = 21.6, DDG = -5.35 IRC Reverse
10.14469/hpc/15088	ArB(OH)2-cyclic- 3A3B,, Def2-TZVPP, G = -4197.420062, DG = 26.9, (lowest cyclic), => ClAr conformer IRC Reverse
10.14469/hpc/15009	ArB(OH)2-cyclic-boroxine-trimer+benzoic+amine-ts, Def2-TZVPP, G = -4197.419997, DG = 26.9, (lowest cyclic) IRC forward - original

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