DOI: 10.14469/hpc/3188 Metadata

Created: 2017-10-16 09:54

Last modified: 2018-05-31 21:29

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian input and output files

Member of collection / collaboration

DOI	Description
10.14469/hpc/2658	A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for catalytic cycles.

Members

DOI	Description
10.14469/hpc/3190	TS1 PT -1006.494613 (+14.9) 10.14469/hpc/3190 IRC: 10.14469/hpc/3192
10.14469/hpc/3194	TS2 C-O cleavage -1006.488840(+18.5) 10.14469/hpc/3184 IRC 10.14469/hpc/3194
10.14469/hpc/3193	Product + MeNH2 -1102.372896 (0.0) 10.14469/hpc/3193
10.14469/hpc/3196	Reactant 2nd cycle + H2O -1102.384363 (-7.2) 10.14469/hpc/3196
10.14469/hpc/3191	Separate reactants -1312.404724 (0.0) 10.14469/hpc/3191
10.14469/hpc/3206	Dimer + 4H2O -1312.361964 (+26.8) 10.14469/hpc/3206
10.14469/hpc/3212	TI1 + 4H2O -1312.380917 (+14.9) 10.14469/hpc/3212
10.14469/hpc/3207	TI1 -1006.507787 (+6.7) 10.14469/hpc/3207
10.14469/hpc/3213	TS3, B-O cleavage -1006.489203 (+18.25) 10.10.14469/hpc/3213 IRC 10.14469/hpc/3218
10.14469/hpc/3218	TS3, B-O cleavage -1006.489203 (+18.25) 10.10.14469/hpc/3213 IRC 10.14469/hpc/3218
10.14469/hpc/3204	Reactant + 4H2O, -1312.363223 (+26.0) 10.14469/hpc/3204
10.14469/hpc/3181	Reactant 1st cycle -1006.518289 (+4.7) 10.14469/hpc/3181
10.14469/hpc/3290	TI1, -1006.52584 (0.0) 10.14469/hpc/3290
10.14469/hpc/3210	TI2, -1006.495512 (+19.0) 10.14469/hpc/3210
10.14469/hpc/3184	TS2 C-O cleavage, -1006.488840 (+23.2) 10.14469/hpc/3184, IRC 10.14469/hpc/3194
10.14469/hpc/3186	Product, -1006.528226 (+1.5) 10.14469/hpc/3186
10.14469/hpc/3192	TS1 PT -1006.494613 (+19.6) 10.14469/hpc/3190, IRC: 10.14469/hpc/3192

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