o-Cl-benzoic acid dimer, C2h wB97XD/Def2-TZVPP, G = -1760.772691

DOI: 10.14469/hpc/11454 Metadata

Created: 2022-10-16 20:19

Last modified: 2022-10-18 09:11

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
o-Cl-GS.gjf 1KB chemical/x-gaussian-input Gaussian input file
o-Cl-GS.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint1.fchk 25MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 4KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/10353 Amidation

Subject Keywords

KeywordValue
Gibbs_Energy -1760.772691
inchi InChI=1S/2C7H5ClO2/c2*8-6-4-2-1-3-5(6)7(9)10/h2*1-4H,(H,9,10)
inchi InChI=1S/C14H10Cl2O4/c15-11-7-3-1-5-9(11)13-17-21-19-14(20-22-18-13)10-6-2-4-8-12(10)16/h1-8H
inchi InChI=1S/2C7H5ClO2/c2*8-6-4-2-1-3-5(6)7(9)10/h2*1-4H,(H,9,10)
inchikey MFAYTYQSJKPHRY-UHFFFAOYSA-N
inchikey GASTZDBADRXJKV-UHFFFAOYSA-N

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