UYELAN, closed with thf in thf G = -1550.279298 DG = 8.6

DOI: 10.14469/hpc/10335 Metadata

Created: 2022-04-04 06:12

Last modified: 2022-04-04 07:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
UYELAN-6-12.gjf 5KB chemical/x-gaussian-input Gaussian input file
UYELAN-6-12.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 114MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 12KB 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 -1550.279298
inchi InChI=1S/C28H45BF2.C4H8O/c1-9-25(10-2)18-27(13-5,14-6)22-20(25)17-21-23(24(22)29(30)31)28(15-7,16-8)19-26(21,11-3)12-4;1-2-4-5-3-1/h17H,9-16,18-19H2,1-8H3;1-4H2
inchi InChI=1S/C32H53BF2O/c1-9-29(10-2)22-31(13-5,14-6)26-24(29)21-25-27(28(26)33(34,35)36-19-17-18-20-36)32(15-7,16-8)23-30(25,11-3)12-4/h21H,9-20,22-23H2,1-8H3
inchi InChI=1S/C28H45BF2.C4H8O/c1-9-25(10-2)18-27(13-5,14-6)22-20(25)17-21-23(24(22)29(30)31)28(15-7,16-8)19-26(21,11-3)12-4;1-2-4-5-3-1/h17H,9-16,18-19H2,1-8H3;1-4H2
inchikey HUWXQYZLDUJZRN-UHFFFAOYSA-N
inchikey KOWTUQHWWMGQHF-UHFFFAOYSA-N

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