DOI: 10.14469/hpc/11908 Metadata

Created: 2022-11-24 08:41

Last modified: 2022-11-29 15:05

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
opt-svpp-ok.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
opt-svpp-ok.log	11MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	25MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	11KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/11700	Molecule collection for catalytic amidation using a single-boron catalyst model for B(OR)3 and B(OR)R'

Subject Keywords

Keyword	Value
Gibbs_Energy	-2439.895133
inchi	InChI=1S/C14H17BClNO2.C14H14NO.C7H5O2.CH4O/c1-19-15(18,13-9-5-6-10-14(13)16)17-11-12-7-3-2-4-8-12;16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6;1-2/h2-10,18H,11,17H2,1H3;1-10H,11,15H2;1-5H;2H,1H3
inchi	InChI=1S/C36H40BClN2O6/c1-44-37(33-25-15-16-26-34(33)38)39(27-29-17-7-3-8-18-29)47-45(2)51-43-36(32-23-13-6-14-24-32)40(49-44,28-30-19-9-4-10-20-30)48-41-35(42-50-46(36)37)31-21-11-5-12-22-31/h3-26,39H,27-28H2,1-2H3/t36-/m0/s1
inchi	InChI=1S/C14H17BClNO2.C14H14NO.C7H5O2.CH4O/c1-19-15(18,13-9-5-6-10-14(13)16)17-11-12-7-3-2-4-8-12;16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6;1-2/h2-10,18H,11,17H2,1H3;1-10H,11,15H2;1-5H;2H,1H3
inchikey	QXTDKJYHYRXETO-BHVANESWSA-N
inchikey	NMXBDRRCUULTMV-UHFFFAOYSA-N

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