SingleB-oCl-OH-TS4

DOI: 10.14469/hpc/11990 Metadata

Created: 2022-12-07 11:23

Last modified: 2022-12-10 13:18

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
opt-svpp.gjf 2KB chemical/x-gaussian-input Gaussian input file
opt-svpp.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 8MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 6KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/11924 oClPhB(OH)2 single B catalyst

Subject Keywords

KeywordValue
Gibbs_Energy -1708.266813
inchi InChI=1S/C7H7O2.C7H5O2.C6H5BClO.HO/c2*8-7(9)6-4-2-1-3-5-6;8-6-4-2-1-3-5(6)7-9;/h1-5,8-9H;1-5H;1-4,9H;1H
inchi InChI=1S/C20H18BClO6/c22-18-14-8-7-13-17(18)21(24)28-30-27-20(16-11-5-2-6-12-16)26-29-25-19(23)15-9-3-1-4-10-15/h1-14,24,28H
inchi InChI=1S/C7H7O2.C7H5O2.C6H5BClO.HO/c2*8-7(9)6-4-2-1-3-5-6;8-6-4-2-1-3-5(6)7-9;/h1-5,8-9H;1-5H;1-4,9H;1H
inchikey FWFQCAGKERZLAV-UHFFFAOYSA-N
inchikey QBLUCUZKRORQJJ-UHFFFAOYSA-N

Edit