TS3 for C-O break, G = -807.867362

DOI: 10.14469/hpc/11290 Metadata

Created: 2022-10-07 16:29

Last modified: 2022-11-02 11:46

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
input-9-2-5-2-4.gjf 2KB chemical/x-gaussian-input Gaussian input file
input-9-2-5-2-4.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 3MB 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 -807.867362
inchi InChI=1S/C5H14BNO4.C2H4O2/c1-5(8,7-2)11-6(9-3)10-4;1-2(3)4/h7H2,1-4H3;1H3,(H,3,4)/t5-;/m1./s1
inchi InChI=1S/C7H18BNO6/c1-6-13-16-9(3)7(2,10)15(17-14-6)8(11-4)12-5/h9H,1-5H3/t7-/m1/s1
inchi InChI=1S/C5H14BNO4.C2H4O2/c1-5(8,7-2)11-6(9-3)10-4;1-2(3)4/h7H2,1-4H3;1H3,(H,3,4)/t5-;/m1./s1
inchikey FTEKGSUYUZYXMD-SSDOTTSWSA-N
inchikey IEHSJABDUSGCQF-NUBCRITNSA-N

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