ArB(OH)2-cyclic-trimer+benzoic+amine-ts + H2O, Def2-TZVPP, TS with eliminating H2O, H-bond to O and free water to BOB, G = -4273.880906

DOI: 10.14469/hpc/12440 Metadata

Created: 2023-04-03 10:48

Last modified: 2025-03-03 04:46

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
cyclic-trimer+benzoic+3-amine+H2O-ts-try-new-HB-4-10-6.gjf 7KB chemical/x-gaussian-input Gaussian input file
cyclic-trimer+benzoic+3-amine+H2O-ts-try-new-HB-4-10-6.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 355MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 0 chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/15018 Catalytic amidation: Miscellaneous

Subject Keywords

KeywordValue
Gibbs_Energy -4273.880906
inchi InChI=1S/C32H30B3Cl3N2O3.C14H14NO.C7H5O2.2H2O/c36-30-20-10-7-17-27(30)33-41-34(28-18-8-11-21-31(28)37,39-23-25-13-3-1-4-14-25)43-35(42-33,29-19-9-12-22-32(29)38)40-24-26-15-5-2-6-16-26;16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6;;/h1-22H,23-24,39-40H2;1-10H,11,15H2;1-5H;2*1H2
inchikey PCKNBSVEHSLKCQ-UHFFFAOYSA-N

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