TS3 using tris(fluoro-t-butyl)borate, B3LYP+GD+BJ/Def2=SVPP, G = -3442.584902

DOI: 10.14469/hpc/11773 Metadata

Created: 2022-11-10 16:28

Last modified: 2022-11-15 16:05

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-23-10-3-2-2-5-5-7.gjf 4KB chemical/x-gaussian-input Gaussian input file
checkpoint-23-10-3-2-2-5-5-7.log 897KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 28MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 0 chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/10353 Amidation

Subject Keywords

KeywordValue
Gibbs_Energy -3442.584902
inchi InChI=1S/C22H14BF18NO4.C7H6O2/c24-17(25,26)15(18(27,28)29,19(30,31)32)45-23(46-16(20(33,34)35,21(36,37)38)22(39,40)41)44-14(43,13-9-5-2-6-10-13)42-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6/h1-10H,11,42H2;1-5H,(H,8,9)/t14-;/m0./s1
inchikey ZIGYYHLPCVNSNG-UQKRIMTDSA-N

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