BOB cycle, 2,6-di-iPr-Ph-B and benzoic acid, GS@wB97XD extra acid and amine removed freq

DOI: 10.14469/hpc/10663 Metadata

Created: 2022-07-11 06:35

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-3-10-12-7-3-2-2-9-2-14-7-2-3-5.gjf 5KB chemical/x-gaussian-input Gaussian input file
gaussian-3-10-12-7-3-2-2-9-2-14-7-2-3-5.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 188MB 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 -1995.922328
inchi InChI=1S/C38H44B2O5.CH5N/c1-25(2)31-21-15-22-32(26(3)4)35(31)39-41-37(29-17-11-9-12-18-29)43-40(45-39,44-38(42-39)30-19-13-10-14-20-30)36-33(27(5)6)23-16-24-34(36)28(7)8;1-2/h9-28H,1-8H3;2H2,1H3
inchikey WYRVJIOZDYJHJG-UHFFFAOYSA-N

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