TS, C-O cleavage, no boron + 1 extra water, TZVPP, G = -1245.273922 (Reactants -1,245.333699), ΔG = 37.5 IRC

DOI: 10.14469/hpc/15006 Metadata

Created: 2025-02-26 05:33

Last modified: 2025-02-26 06:45

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-8-2.gjf 3KB chemical/x-gaussian-input Gaussian input file
checkpoint-8-2.log 8MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 55MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 6KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 100MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/14977 Catalytic amidation : Uncatalysed reaction

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/12369 TS

Subject Keywords

KeywordValue
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/C14H14NO.C7H6O2.H2O.HO/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,(H,8,9);1H2;1H
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
inchikey QRUMMKGEMUAGBL-UHFFFAOYSA-N
inchikey QRLNDLORIPAPBA-UHFFFAOYSA-N
inchikey QRUMMKGEMUAGBL-UHFFFAOYSA-N

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