345-F triphenoxyborate + 2-aminopyridine via amino group G = -2143.110600

DOI: 10.14469/hpc/14890 Metadata

Created: 2024-12-19 07:52

Last modified: 2024-12-20 08:50

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
345-F-triphenoxylborate-2-2-3-2-4.gjf 3KB chemical/x-gaussian-input Gaussian input file
345-F-triphenoxylborate-2-2-3-2-4.log 3MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 74MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 7KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 125MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/14892 Computational data for tris(3,4,5-trifluorophenyl) borates and boroxines

Subject Keywords

KeywordValue
Gibbs_Energy -2143.110600
inchi InChI=1S/C23H12BF9N2O3/c25-14-5-11(6-15(26)21(14)31)36-24(35-20-3-1-2-4-34-20,37-12-7-16(27)22(32)17(28)8-12)38-13-9-18(29)23(33)19(30)10-13/h1-10H,35H2
inchi InChI=1S/C18H6BF9O3.C5H6N2/c20-10-1-7(2-11(21)16(10)26)29-19(30-8-3-12(22)17(27)13(23)4-8)31-9-5-14(24)18(28)15(25)6-9;6-5-3-1-2-4-7-5/h1-6H;1-4H,(H2,6,7)
inchi InChI=1S/C23H12BF9N2O3/c25-14-5-11(6-15(26)21(14)31)36-24(35-20-3-1-2-4-34-20,37-12-7-16(27)22(32)17(28)8-12)38-13-9-18(29)23(33)19(30)10-13/h1-10H,35H2
inchikey LBHVMMWYVVHCOF-UHFFFAOYSA-N
inchikey ZCZMMELMXQXXNZ-UHFFFAOYSA-N

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