p-OMe-Benzoic acid dimer. G = -1071.008156, B3LYP+GD3+BJ/TZVPP (2*monomer = -1,071.00281, DG = + 3.35)

DOI: 10.14469/hpc/15107 Metadata

Created: 2025-04-20 07:27

Last modified: 2025-04-21 09:06

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
benzoic-acid-dimer.gjf 2KB chemical/x-gaussian-input Gaussian input file
benzoic-acid-dimer.log 977KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 34MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 5KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 58MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/14990 Catalytic amidation: Reactants and Product

Subject Keywords

KeywordValue
Gibbs_Energy -1071.008156
inchi InChI=1S/2C8H8O3/c2*1-11-7-4-2-6(3-5-7)8(9)10/h2*2-5H,1H3,(H,9,10)
inchi InChI=1S/C16H16O6/c1-17-13-7-3-11(4-8-13)15-19-23-21-16(22-24-20-15)12-5-9-14(18-2)10-6-12/h3-10H,1-2H3
inchi InChI=1S/2C8H8O3/c2*1-11-7-4-2-6(3-5-7)8(9)10/h2*2-5H,1H3,(H,9,10)
inchikey YVQCSLRHCMEWJN-UHFFFAOYSA-N
inchikey WWKZTBLUGXLBSQ-UHFFFAOYSA-N

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