DOI: 10.14469/hpc/12230 Metadata

Created: 2023-01-30 09:32

Last modified: 2025-03-02 16:20

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-5-4-10-6-7-3-5-4-2-4-5-7-3-2-3-6-3-4-2-6-8-4-3-4-7-3-2-2-2-3-12-2-8-3-8-5-8-10-10.gjf	8KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-5-4-10-6-7-3-5-4-2-4-5-7-3-2-3-6-3-4-2-6-8-4-3-4-7-3-2-2-2-3-12-2-8-3-8-5-8-10-10.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	435MB	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	-4524.347271
inchi	InChI=1S/C39H37B3Cl3N2O5.2C7H9N.C7H5O2/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;2*8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6/h1-27,49-50H,28-29,46-47H2;2*1-5H,6,8H2;1-5H/t39-;;;/m0.../s1
inchikey	VEGMDGDNJUEUJR-CQPJHTMKSA-N

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