TS, C-O cleavage, no boron + 0 extra water, TZVPP, G = -1168.808122 (Reactants -1,168.863296) DG = 34.6 => PT -1168.838313

DOI: 10.14469/hpc/14995 Metadata

Created: 2025-02-23 14:06

Last modified: 2025-02-26 05:30

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
un-PT.gjf 2KB chemical/x-gaussian-input Gaussian input file
un-PT.log 459KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 49MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 6KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 83MB 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 0.14469/hpc/15001 IRC

Subject Keywords

KeywordValue
Gibbs_Energy -1168.838313
inchi InChI=1S/C14H14NO.C7H5O2.H2O/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;1H2
inchikey BAOZXMQYHKDBHW-UHFFFAOYSA-N

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