PhB(OH)2-NH2NBz+2H2O Def2-TZVPP, G = -1347.909141

DOI: 10.14469/hpc/12196 Metadata

Created: 2023-01-10 07:22

Last modified: 2025-03-02 16:04

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
PhB(OH)2-NH2NBz+2H2O-5-7.gjf 2KB chemical/x-gaussian-input Gaussian input file
PhB(OH)2-NH2NBz+2H2O-5-7.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 33MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 5KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/15018 Catalytic amidation: Miscellaneous

Subject Keywords

KeywordValue
Gibbs_Energy -1347.909141
inchi InChI=1S/C13H15BClNO2.2H2O/c15-13-9-5-4-8-12(13)14(17,18)16-10-11-6-2-1-3-7-11;;/h1-9,17-18H,10,16H2;2*1H2
inchi InChI=1S/C7H9N.C6H6BClO2.2H2O/c8-6-7-4-2-1-3-5-7;8-6-4-2-1-3-5(6)7(9)10;;/h1-5H,6,8H2;1-4,9-10H;2*1H2
inchi InChI=1S/C13H15BClNO2.2H2O/c15-13-9-5-4-8-12(13)14(17,18)16-10-11-6-2-1-3-7-11;;/h1-9,17-18H,10,16H2;2*1H2
inchikey WRZQFLXFRDRGMO-UHFFFAOYSA-N
inchikey IZJTWVRBWRQTMP-UHFFFAOYSA-N

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