WC TS as complex of 2 acid + amine + water, 2D Scan => TS for PT from N to O, G = -1243.806428, IRC

DOI: 10.14469/hpc/12421 Metadata

Created: 2023-03-28 07:42

Last modified: 2025-03-02 16:53

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
reactants-WC.gjf 3KB chemical/x-gaussian-input Gaussian input file
reactants-WC.log 7MB chemical/x-gaussian-log Gaussian log file
reactants-WC.fchk 8MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 6KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/15018 Catalytic amidation: Miscellaneous

Subject Keywords

KeywordValue
inchi InChI=1S/C14H13NO.C7H6O2.2H2O/c16-14(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;;/h1-10H,11H2,(H,15,16);1-5H,(H,8,9);2*1H2
inchi InChI=1S/C14H14NO.C7H5O2.2H2O/c16-14(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;;/h1-10H,11,15H2;1-5H;2*1H2
inchi InChI=1S/C14H13NO.C7H6O2.2H2O/c16-14(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;;/h1-10H,11H2,(H,15,16);1-5H,(H,8,9);2*1H2
inchikey IYVMOULXPQMQBI-UHFFFAOYSA-N
inchikey QRUMMKGEMUAGBL-UHFFFAOYSA-N
inchikey IYVMOULXPQMQBI-UHFFFAOYSA-N

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