DOI: 10.14469/hpc/10514 Metadata

Created: 2022-05-20 06:40

Last modified: 2022-05-21 09:29

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
gaussian-3-10.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
gaussian-3-10.log	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	163MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	11KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/10436	Kinetic Isotope effects for catalytic amidation using boronate catalysts.

Subject Keywords

Keyword	Value
Gibbs_Energy	-2960.292914
inchi	InChI=1S/C26H18B2Cl2O5.C7H6O2.2CH5N/c29-23-17-9-7-15-21(23)27-31-25(19-11-3-1-4-12-19)32-28(35-27,22-16-8-10-18-24(22)30)34-26(33-27)20-13-5-2-6-14-20;8-7(9)6-4-2-1-3-5-6;2*1-2/h1-18H;1-5H,(H,8,9);2*2H2,1H3
inchi	InChI=1S/C35H34B2Cl2N2O7/c1-40-49-46-35(28-20-10-5-11-21-28)47-50-41(2)51-48-36(29-22-12-14-24-31(29)38)42-33(26-16-6-3-7-17-26)43-37(48,30-23-13-15-25-32(30)39)45-34(44-36)27-18-8-4-9-19-27/h3-25,40-41H,1-2H3
inchi	InChI=1S/C26H18B2Cl2O5.C7H6O2.2CH5N/c29-23-17-9-7-15-21(23)27-31-25(19-11-3-1-4-12-19)32-28(35-27,22-16-8-10-18-24(22)30)34-26(33-27)20-13-5-2-6-14-20;8-7(9)6-4-2-1-3-5-6;2*1-2/h1-18H;1-5H,(H,8,9);2*2H2,1H3
inchikey	DQRCEPFZGXOZOZ-UHFFFAOYSA-N
inchikey	SFCJPUSIGXVFGC-UHFFFAOYSA-N

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