QIXREW MN15L NBO7 (O-B bonds)

DOI: 10.14469/hpc/13927 Metadata

Created: 2024-03-18 17:09

Last modified: 2024-04-30 13:04

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
QIXREW.gjf 5KB chemical/x-gaussian-input Gaussian input file
QIXREW.log 5MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 22MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 12KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 33MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/14092 Detecting anomeric effects in tetrahedral boron bearing four oxygen substituents.

Subject Keywords

KeywordValue
Gibbs_Energy -2584.545365
inchi InChI=1S/C15H17BF3O4.2C6H15P.CO.Rh/c1-12(2)13(3,4)22-16(21-12)20-10-14(23-16,15(17,18)19)11-8-6-5-7-9-11;2*1-4-7(5-2)6-3;1-2;/h5-9H,1-4H3;2*4-6H2,1-3H3;;/q;;;;-2/p+2/t14-;;;;/m1..../s1
inchi InChI=1S/C15H17BF3O4.2C6H15P.CO.Rh/c1-12(2)13(3,4)22-16(21-12)23-14(10-20,15(17,18)19)11-8-6-5-7-9-11;2*1-4-7(5-2)6-3;1-2;/h5-9H,1-4H3;2*4-6H2,1-3H3;;/q;;;;-2/p+2/t14-;;;;/m1..../s1
inchi InChI=1S/C15H17BF3O4.2C6H15P.CO.Rh/c1-12(2)13(3,4)22-16(21-12)20-10-14(23-16,15(17,18)19)11-8-6-5-7-9-11;2*1-4-7(5-2)6-3;1-2;/h5-9H,1-4H3;2*4-6H2,1-3H3;;/t14-;;;;/m1..../s1
inchikey KUCVNRPCHQQZRT-WGVOJFRMSA-P
inchikey PLGBADQIRGHOBZ-WGVOJFRMSA-N
inchikey JPKMHFGLLJGTPM-WGVOJFRMSA-P

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