DOI: 10.14469/hpc/12406 Metadata

Created: 2023-03-22 13:43

Last modified: 2025-03-02 16:27

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
reactants-WC.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
reactants-WC.log	8MB	chemical/x-gaussian-log	Gaussian log file
reactants-WC.fchk	55MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	6KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/15018	Catalytic amidation: Miscellaneous

Subject Keywords

Keyword	Value
Gibbs_Energy	-1245.281239
inchi	InChI=1S/C14H15NO2.C7H6O2.H2O/c16-14(17,13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6;/h1-10,16H,11,15H2;1-5H,(H,8,9);1H2/t14-;;/m0../s1
inchi	InChI=1S/C21H23NO5/c23-20(18-12-6-2-7-13-18)24-28-26-21(19-14-8-3-9-15-19)22(16-17-10-4-1-5-11-17)31-27(30(26)31)29(31)25-21/h1-15,22,26H,16H2/t21-/m1/s1
inchi	InChI=1S/C14H15NO2.C7H6O2.H2O/c16-14(17,13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6;/h1-10,16H,11,15H2;1-5H,(H,8,9);1H2/t14-;;/m0../s1
inchikey	VXSUMJBRDPUFFC-OAQYLSRUSA-N
inchikey	WQKGFTUZGAOZST-UTLKBRERSA-N

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