Start point from alex for C-O break, Def2-TSPP, conformer 1, B-2,6-diipr-Ph instead of B-OMe NMe rotamer, G = -1159.845894

DOI: 10.14469/hpc/11432 Metadata

Created: 2022-10-13 17:33

Last modified: 2022-10-13 18:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-29-6-2-5-2-3-7-2.gjf 3KB chemical/x-gaussian-input Gaussian input file
checkpoint-29-6-2-5-2-3-7-2.log 548KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 7MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 0 chemical/x-cml Optimised geometry
Rawbinaryarray.baf 16MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/10353 Amidation

Subject Keywords

KeywordValue
Gibbs_Energy -1159.845894
inchi InChI=1S/C16H28BNO3.C2H4O2/c1-11(2)14-9-8-10-15(12(3)4)16(14)17(18-6,20-7)21-13(5)19;1-2(3)4/h8-12H,18H2,1-7H3;1H3,(H,3,4)
inchikey NFUWRXQDFKXNHA-UHFFFAOYSA-N

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