DOI: 10.14469/hpc/11086 Metadata

Created: 2022-08-28 17:38

Last modified: 2022-08-31 15:08

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
input.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
input.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	2MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	2KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
inchi	InChI=1S/C6H11.H2O/c1-4-5(2)6(4)3;/h4-5H,1-3H3;1H2/t4-,5+;
inchikey	UYOVULUGLAFPBW-JEVYUYNZSA-N

Edit