BOB cycle, 2,6-di-iPr-Ph-B and benzoic acid, TS4 @wB97XD, new position for acid, G =-2512.518238

DOI: 10.14469/hpc/10662 Metadata

Created: 2022-07-10 02:18

Last modified: 2022-07-11 23:41

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
gaussian-2-2-2-2-9-2-2-4-2-2-2-9-9-2-8-2-2-5-11-4-5-6-2-2-3.gjf 7KB chemical/x-gaussian-input Gaussian input file
gaussian-2-2-2-2-9-2-2-4-2-2-2-9-9-2-8-2-2-5-11-4-5-6-2-2-3.log 3MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 285MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 16KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/10513 Project Amide.

Subject Keywords

KeywordValue
Gibbs_Energy -2512.518238
inchi InChI=1S/C39H49B2NO5.C7H6O2.CH5N/c1-26(2)32-22-16-23-33(27(3)4)36(32)40(45-38(42-9)30-18-12-10-13-19-30)47-41(44,46-39(43)31-20-14-11-15-21-31)37-34(28(5)6)24-17-25-35(37)29(7)8;8-7(9)6-4-2-1-3-5-6;1-2/h10-29,42,44H,1-9H3;1-5H,(H,8,9);2H2,1H3
inchikey ICRWUFRCPCFGAK-UHFFFAOYSA-N

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