BOB cycle, 2,6-di-Me-Ph-B and benzoic acid, wB97XD, GS extra acid and two amine removed, C2-symmetry, G = -1681.606199 => -1585.781032 + -95.831441 = -1,681.612473

DOI: 10.14469/hpc/11451 Metadata

Created: 2022-10-15 13:20

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
gaussian-3-10-12-7-3-4-3-5.gjf 4KB chemical/x-gaussian-input Gaussian input file
gaussian-3-10-12-7-3-4-3-5.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 98MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 9KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/10353 Amidation

Subject Keywords

KeywordValue
Gibbs_Energy -1585.781032
inchi InChI=1S/C30H28B2O5/c1-21-13-11-14-22(2)27(21)31-33-29(25-17-7-5-8-18-25)35-32(37-31,28-23(3)15-12-16-24(28)4)36-30(34-31)26-19-9-6-10-20-26/h5-20H,1-4H3
inchikey JTNOOSOPDGZKEZ-UHFFFAOYSA-N

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