phenylacetic acid dimer, 1a, wB97XD/Def2-TZVPP, toluene, G = ½ -460.061684 G = -920.1233

DOI: 10.14469/hpc/12513 Metadata

Created: 2023-04-28 12:58

Last modified: 2023-05-22 15:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
phenylacetic-acid-dimer-3.gjf 2KB chemical/x-gaussian-input Gaussian input file
phenylacetic-acid-dimer-3.log 773KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 29MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 5KB chemical/x-cml Optimised geometry
384.log 170KB chemical/x-gaussian-log temp=383.85

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 -920.123368
inchi InChI=1S/C16H16O4/c1-3-7-13(8-4-1)11-15-17-21-19-16(20-22-18-15)12-14-9-5-2-6-10-14/h1-10H,11-12H2
inchi InChI=1S/2C8H8O2/c2*9-8(10)6-7-4-2-1-3-5-7/h2*1-5H,6H2,(H,9,10)
inchikey XTILJCALGBRMPR-UHFFFAOYSA-N
inchikey GKCYKVHTHZEZAI-UHFFFAOYSA-N
inchikey XTILJCALGBRMPR-UHFFFAOYSA-N

Edit