DOI: 10.14469/hpc/10681 Metadata

Created: 2022-07-17 20:42

Last modified: 2022-07-21 08:34

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
gaussian-2-2-2-2-9-2-2-4-2-2-2-9-9-2-8-2-2-5-11-4-5-6-2-2-3-6-6.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
gaussian-2-2-2-2-9-2-2-4-2-2-2-9-9-2-8-2-2-5-11-4-5-6-2-2-3-6-6.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	153MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	11KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/10513	Project Amide.

Subject Keywords

Keyword	Value
Gibbs_Energy	-2041.912730
inchi	InChI=1S/C27H25B2NO5.C7H6O2.CH5N/c1-30-26(22-14-6-2-7-15-22)33-28(24-18-10-4-11-19-24)35-29(32,25-20-12-5-13-21-25)34-27(31)23-16-8-3-9-17-23;8-7(9)6-4-2-1-3-5-6;1-2/h2-21,30,32H,1H3;1-5H,(H,8,9);2H2,1H3
inchikey	BUZVEPSXQCLSNL-UHFFFAOYSA-N

Edit