p-MeArCO2H.H2N-CH2-Ph complex as a salt, 11, B3LYP+GD3+BJ/Def2-TZVPP, Toluene, G = -826.528062

DOI: 10.14469/hpc/12486 Metadata

Created: 2023-04-19 07:11

Last modified: 2023-04-19 10:55

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
acid-amine-complex-4.gjf 2KB chemical/x-gaussian-input Gaussian input file
acid-amine-complex-4.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 30MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 5KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/12480 On the Use of Triarylsilanols as Catalysts for Direct Amidation of Carboxylic Acids

Subject Keywords

KeywordValue
Gibbs_Energy -826.528062
inchi InChI=1S/C8H11N.C8H8O2/c1-7-2-4-8(6-9)5-3-7;9-8(10)6-7-4-2-1-3-5-7/h2-5H,6,9H2,1H3;1-5H,6H2,(H,9,10)
inchi InChI=1S/C16H19NO2/c1-13-7-9-15(10-8-13)12-17-20-19-16(18)11-14-5-3-2-4-6-14/h2-10H,11-12,17H2,1H3
inchi InChI=1S/C8H11N.C8H8O2/c1-7-2-4-8(6-9)5-3-7;9-8(10)6-7-4-2-1-3-5-7/h2-5H,6,9H2,1H3;1-5H,6H2,(H,9,10)
inchikey TUDGDBFZGCJHJE-UHFFFAOYSA-N
inchikey QMFRCMHRPJPLPS-UHFFFAOYSA-N

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