o-Cl-Ph(OH)2 => dimer, Def2-TZVPP, rotamer, G = -1659.582599 (+H2O) = -1,736.053002), +3.6 vs monomer

DOI: 10.14469/hpc/12193 Metadata

Created: 2023-01-08 08:18

Last modified: 2025-03-02 16:08

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-5-4-10-6-7-3-5-4-2-4-5-7-3-2-3-6-3-4-2-6-8-4-3-4-7-3-2-2-2-3-12-2-8-3-2.gjf 1KB chemical/x-gaussian-input Gaussian input file
checkpoint-5-4-10-6-7-3-5-4-2-4-5-7-3-2-3-6-3-4-2-6-8-4-3-4-7-3-2-2-2-3-12-2-8-3-2.log 832KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 23MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 4KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/15018 Catalytic amidation: Miscellaneous

Subject Keywords

KeywordValue
Gibbs_Energy -1659.582599
inchi InChI=1S/C12H10B2Cl2O3/c15-11-7-3-1-5-9(11)13(17)19-14(18)10-6-2-4-8-12(10)16/h1-8,17-18H
inchikey VJDKZYKMBVSLNH-UHFFFAOYSA-N

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