oCl-Ph-B 3B + 3A, acyclic, Def2-TZVPP, G = -4197.420481 DG = 26.6 => Methylbenzylamine (Reactants -4,315.353858) G = -4315.261127 DG = 58.19

DOI: 10.14469/hpc/15266 Metadata

Created: 2025-06-06 06:59

Last modified: 2025-06-08 10:31

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
acyclic+methylbenzylamine-7-2-4-6-5-2.gjf 7KB chemical/x-gaussian-input Gaussian input file
acyclic+methylbenzylamine-7-2-4-6-5-2.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 384MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 0 chemical/x-cml Optimised geometry
Rawbinaryarray.baf 645MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/14987 Catalytic amidation: Three boron + three amine, acyclic catalyst

Subject Keywords

KeywordValue
Gibbs_Energy -4315.261127
inchi InChI=1S/C18H14B3Cl3O4.C15H16NO.2C8H11N.C7H5O2/c22-16-10-4-1-7-13(16)19(25)27-21(15-9-3-6-12-18(15)24)28-20(26)14-8-2-5-11-17(14)23;1-16(12-13-8-4-2-5-9-13)15(17)14-10-6-3-7-11-14;2*1-9-7-8-5-3-2-4-6-8;8-7(9)6-4-2-1-3-5-6/h1-12,25-26H;2-11,16H,12H2,1H3;2*2-6,9H,7H2,1H3;1-5H
inchikey FTOYIJXGJJAWIV-UHFFFAOYSA-N

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