Uses of B(OMe)3, G = -923.491815, IRC

DOI: 10.14469/hpc/11367 Metadata

Created: 2022-10-11 06:44

Last modified: 2023-03-09 13:13

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-26-2.gjf 2KB chemical/x-gaussian-input Gaussian input file
checkpoint-26-2.log 6MB chemical/x-gaussian-log Gaussian log file
checkpoint-26.fchk 3MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 5KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/11297 Uses of B(OMe)3

Subject Keywords

KeywordValue
inchi InChI=1S/C5H14BNO4.C2H4O2.CH4O/c1-5(8)11-6(7-2,9-3)10-4;1-2(3)4;1-2/h7H2,1-4H3;1H3,(H,3,4);2H,1H3
inchi InChI=1S/C4H9BO4.C2H4O2.CH5N.CH4O/c1-4(6)9-5(7-2)8-3;1-2(3)4;2*1-2/h1-3H3;1H3,(H,3,4);2H2,1H3;2H,1H3
inchi InChI=1S/C5H14BNO4.C2H4O2.CH4O/c1-5(8)11-6(7-2,9-3)10-4;1-2(3)4;1-2/h7H2,1-4H3;1H3,(H,3,4);2H,1H3
inchikey CWEISALAHXBHTP-UHFFFAOYSA-N
inchikey IHCITCFGMKABES-UHFFFAOYSA-N
inchikey CWEISALAHXBHTP-UHFFFAOYSA-N

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