TS7: o-Cl-Ph-B two boron + three benzylamine on B + extra water rotamer 10 (pi-facial h-bond), Def2-TZVPP E = -3483.0978 TS G = -3482.308959, 2 -ve

DOI: 10.14469/hpc/12428 Metadata

Created: 2023-03-30 07:55

Last modified: 2025-03-02 16:56

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
rotamer10-7-9-3-2.gjf 6KB chemical/x-gaussian-input Gaussian input file
rotamer10-7-9-3-2.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 276MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 0 chemical/x-cml Optimised geometry
Rawbinaryarray.baf 461MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/15018 Catalytic amidation: Miscellaneous

Subject Keywords

KeywordValue
Gibbs_Energy -3482.308959
inchi InChI=1S/C33H33B2Cl2N2O4.C7H9N.C7H5O2.H2O/c36-31-22-12-10-20-29(31)34(41)43-35(30-21-11-13-23-32(30)37,39-25-27-16-6-2-7-17-27)42-33(40,28-18-8-3-9-19-28)38-24-26-14-4-1-5-15-26;8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;/h1-23,41-42H,24-25,38-39H2;1-5H,6,8H2;1-5H;1H2/t33-;;;/m0.../s1
inchikey PVKXBITTYLNBBI-DTRMLQRISA-N

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