BOB cycle, 2,6-di-Me-Ph-B and benzoic acid, GS@B3LYP+GD3BJ G = -2199.160838

DOI: 10.14469/hpc/10615 Metadata

Created: 2022-06-20 17:48

Last modified: 2022-06-22 06:52

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
gaussian-3-10-12-7-3-2-2-5-8-15-3-5-2.gjf 5KB chemical/x-gaussian-input Gaussian input file
gaussian-3-10-12-7-3-2-2-5-8-15-3-5-2.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 192MB 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 -2199.160838
inchi InChI=1S/C30H28B2O5.C7H6O2.2CH5N/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;8-7(9)6-4-2-1-3-5-6;2*1-2/h5-20H,1-4H3;1-5H,(H,8,9);2*2H2,1H3
inchikey KDDSGCGUSAQHNI-UHFFFAOYSA-N

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