start point 3 using tris(fluoro-t-butyl)borate, G = -3442.638824

DOI: 10.14469/hpc/11755 Metadata

Created: 2022-11-08 15:07

Last modified: 2022-11-09 11:11

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-29-6-3-6-3-2.gjf 4KB chemical/x-gaussian-input Gaussian input file
checkpoint-29-6-3-6-3-2.log 5MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 29MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 10KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/11700 Molecule collection for catalytic amidation using a single-boron catalyst model for B(OR)3 and B(OR)R'

Subject Keywords

KeywordValue
Gibbs_Energy -3442.638824
inchi InChI=1S/C22H14BF18NO4.C7H6O2/c24-17(25,26)15(18(27,28)29,19(30,31)32)45-23(42-11-12-7-3-1-4-8-12,44-14(43)13-9-5-2-6-10-13)46-16(20(33,34)35,21(36,37)38)22(39,40)41;8-7(9)6-4-2-1-3-5-6/h1-10H,11,42H2;1-5H,(H,8,9)
inchi InChI=1S/C29H20BF18NO6/c31-24(32,33)22(25(34,35)36,26(37,38)39)54-30(52-20(50)18-12-6-2-7-13-18,55-23(27(40,41)42,28(43,44)45)29(46,47)48)49(16-17-10-4-1-5-11-17)56-53-21(51)19-14-8-3-9-15-19/h1-15,49,51H,16H2
inchi InChI=1S/C22H14BF18NO4.C7H6O2/c24-17(25,26)15(18(27,28)29,19(30,31)32)45-23(42-11-12-7-3-1-4-8-12,44-14(43)13-9-5-2-6-10-13)46-16(20(33,34)35,21(36,37)38)22(39,40)41;8-7(9)6-4-2-1-3-5-6/h1-10H,11,42H2;1-5H,(H,8,9)
inchikey BCEHKAMGIFRTMA-UHFFFAOYSA-N
inchikey BBNOAIYXLAUBNW-UHFFFAOYSA-N

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