DOI: 10.14469/hpc/12204 Metadata

Created: 2023-01-12 11:29

Last modified: 2025-03-02 16:06

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
checkpoint-5-4-10-6-7-3-5-4-2-4-5-7-3-2-3-6-3-4-2-6-8-4-3-4-7-3-2-2-2-3-10-17-15.gjf	6KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-5-4-10-6-7-3-5-4-2-4-5-7-3-2-3-6-3-4-2-6-8-4-3-4-7-3-2-2-2-3-10-17-15.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	276MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	0	chemical/x-cml	Optimised geometry
rawbinaryarray.baf	461MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/15018	Catalytic amidation: Miscellaneous

Subject Keywords

Keyword	Value
Gibbs_Energy	-3482.320045
inchi	InChI=1S/C19H19B2Cl2NO3.C14H14NO.C7H9N.C7H5O2.H2O/c22-18-12-6-4-10-16(18)20(25)27-21(26,17-11-5-7-13-19(17)23)24-14-15-8-2-1-3-9-15;16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;/h1-13,25-26H,14,24H2;1-10H,11,15H2;1-5H,6,8H2;1-5H;1H2
inchikey	WIXBDDUVYWAJEH-UHFFFAOYSA-N

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