PhB(OH)2-cyclic-3B3A-ts, Def2-TZVPP, G = -2818.485193 (Reactants-2,818.540311) (cf o-ClPh, G = -4197.420062, DG = 26.9) DG = 34.56, DDG = 7.69

DOI: 10.14469/hpc/15102 Metadata

Created: 2025-04-14 10:05

Last modified: 2025-04-15 08:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-15-10-9-12-5.gjf 7KB chemical/x-gaussian-input Gaussian input file
checkpoint-15-10-9-12-5.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 321MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 0 chemical/x-cml Optimised geometry
Rawbinaryarray.baf 536MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/15017 Catalytic amidation: Three boron + three amine, cyclic boroxine catalyst

Subject Keywords

KeywordValue
Gibbs_Energy -2818.485193
inchi InChI=1S/C18H15B3O3.C14H14NO.2C7H9N.C7H5O2.H2O/c1-4-10-16(11-5-1)19-22-20(17-12-6-2-7-13-17)24-21(23-19)18-14-8-3-9-15-18;16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;2*8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;/h1-15H;1-10H,11,15H2;2*1-5H,6,8H2;1-5H;1H2
inchikey PJSVKHAMRWJSLB-UHFFFAOYSA-N

Edit