PhBF2---thf in thf syn closed G = -688.480827 (separated -688.480062) DG = -0.48 kcal/mol

DOI: 10.14469/hpc/10277 Metadata

Created: 2022-03-25 16:37

Last modified: 2022-04-26 09:01

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
PhBF2-thf-5.gjf 1KB chemical/x-gaussian-input Gaussian input file
PhBF2-thf-5.log 684KB chemical/x-gaussian-log Gaussian log file
PhBF2-thf.fchk 13MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/10261 4.2. Dissociative equilibria between 3- and 4-coordinate boron probed using 19F NMR shifts

Subject Keywords

KeywordValue
Gibbs_Energy -688.480827
inchi InChI=1S/C6H5BF2.C4H8O/c8-7(9)6-4-2-1-3-5-6;1-2-4-5-3-1/h1-5H;1-4H2
inchi InChI=1S/C10H13BF2O/c12-11(13,14-8-4-5-9-14)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
inchi InChI=1S/C6H5BF2.C4H8O/c8-7(9)6-4-2-1-3-5-6;1-2-4-5-3-1/h1-5H;1-4H2
inchikey WFQMHZTVKSPTAA-UHFFFAOYSA-N
inchikey DKKJGRKEQXHXJH-UHFFFAOYSA-N

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