BOB cycle, 2,6-di-Me-Ph-B and benzoic acid, wB97XD, GS extra acid and amine removed G = -1681.606199

DOI: 10.14469/hpc/10661 Metadata

Created: 2022-07-09 14:02

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-3-10-12-7-3-4-3-5.gjf 4KB chemical/x-gaussian-input Gaussian input file
gaussian-3-10-12-7-3-4-3-5.log 854KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 114MB 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 -1681.606199
inchi InChI=1S/C30H28B2O5.CH5N/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;1-2/h5-20H,1-4H3;2H2,1H3
inchikey WSMSGCFADBDYKG-UHFFFAOYSA-N

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