DOI: 10.14469/hpc/12192 Metadata

Created: 2023-01-08 08:07

Last modified: 2025-03-02 16:08

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-5-4-10-6-7-3-5-4-2-4-5-7-3-2-3-6-3-4-2-6-8-4-3-4-7-3-2-2-2-3-12-2-8-4.gjf	8KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-5-4-10-6-7-3-5-4-2-4-5-7-3-2-3-6-3-4-2-6-8-4-3-4-7-3-2-2-2-3-12-2-8-4.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	65MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	0	chemical/x-cml	Optimised geometry
rawbinaryarray.baf	104MB	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	-4596.619270
inchi	InChI=1S/C18H14B3Cl3O4.C14H14NO.3C7H9N.C7H5O2.H2O/c22-16-10-4-1-7-13(16)19(25)27-21(15-9-3-6-12-18(15)24)28-20(26)14-8-2-5-11-17(14)23;16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;3*8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;/h1-12,25-26H;1-10H,11,15H2;3*1-5H,6,8H2;1-5H;1H2
inchikey	ROUCKDJSBOGFAG-UHFFFAOYSA-N

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