DOI: 10.14469/hpc/12645 Metadata

Created: 2023-06-02 10:53

Last modified: 2024-06-22 18:56

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
72141-15-3-2.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
72141-15-3-2.log	276KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	8MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	2KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/14360	Cyclopentene synthesis by dimerisation of methylene cyclopropanes: Computational data@ Def2-TZVPP

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/12641	HCl, Def2-TZVPP
References	10.14469/hpc/12726	Def2-SVP

Subject Keywords

Keyword	Value
Gibbs_Energy	-387.077849
inchi	InChI=1S/C10H10/c1-2-4-9(5-3-1)8-10-6-7-10/h1-5,8H,6-7H2
inchikey	VXAOEHNEGSMNAU-UHFFFAOYSA-N

Edit