DOI: 10.14469/hpc/12408 Metadata

Created: 2023-03-23 06:56

Last modified: 2025-03-02 16:26

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
2998 2-12-6-8-8-7-6-3-3-5-3-2.gjf	6KB	chemical/x-gaussian-input	Gaussian input file
2998 2-12-6-8-8-7-6-3-3-5-3-2.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	270MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	0	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/15018	Catalytic amidation: Miscellaneous

Subject Keywords

Keyword	Value
Gibbs_Energy	-3946.912249
inchi	InChI=1S/C39H37B3Cl3N2O5.C7H5O2.H2O/c43-36-25-13-10-22-33(36)40(49)51-41(34-23-11-14-26-37(34)44)52-42(35-24-12-15-27-38(35)45,47-29-31-18-6-2-7-19-31)50-39(48,32-20-8-3-9-21-32)46-28-30-16-4-1-5-17-30;8-7(9)6-4-2-1-3-5-6;/h1-27,49-50H,28-29,46-47H2;1-5H;1H2/t39-;;/m0../s1
inchikey	WGCSYUQTEVNBDM-FUWCLIFTSA-N

Edit