BNB cycle, o-H-Ph-B and benzoic acid, TS4@wB97XD G = -2040.998328 (-2041.013747 for BOB, DDG = 9.7

DOI: 10.14469/hpc/10587 Metadata

Created: 2022-06-08 20:30

Last modified: 2022-06-09 06:31

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
gaussian-2-2-2-3-2-2-2-2-2-2-8-3.gjf 5KB chemical/x-gaussian-input Gaussian input file
gaussian-2-2-2-3-2-2-2-2-2-2-8-3.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 152MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 0 chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/10513 Project Amide.

Subject Keywords

KeywordValue
Gibbs_Energy -2040.998328
inchi InChI=1S/C28H28B2N2O4.C7H6O2.H2O/c1-31-27(23-15-7-3-8-16-23)35-29(25-19-11-5-12-20-25)32(2)30(34,26-21-13-6-14-22-26)36-28(33)24-17-9-4-10-18-24;8-7(9)6-4-2-1-3-5-6;/h3-22,31,34H,1-2H3;1-5H,(H,8,9);1H2
inchikey FRGGTFDQCPDZAX-UHFFFAOYSA-N

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