Start point from alex for C-O break, Def2-TZVPP, G = -808.911577

DOI: 10.14469/hpc/11293 Metadata

Created: 2022-10-08 07:48

Last modified: 2022-10-11 14:57

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-31.gjf 2KB chemical/x-gaussian-input Gaussian input file
checkpoint-31.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 21MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 4KB chemical/x-cml Optimised geometry

Member of collection / collaboration

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

Subject Keywords

KeywordValue
Gibbs_Energy -808.911577
inchi InChI=1S/C5H14BNO4.C2H4O2/c1-5(8)11-6(7-2,9-3)10-4;1-2(3)4/h7H2,1-4H3;1H3,(H,3,4)
inchi InChI=1S/C7H18BNO6/c1-6(10)15-8(11-4,12-5)9(3)16-13-7(2)14-17-15/h9H,1-5H3
inchi InChI=1S/C5H14BNO4.C2H4O2/c1-5(8)11-6(7-2,9-3)10-4;1-2(3)4/h7H2,1-4H3;1H3,(H,3,4)
inchikey IIEFGWDWEQXAJH-UHFFFAOYSA-N
inchikey CYFOHKZRLGOMOV-UHFFFAOYSA-N

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