DOI: 10.14469/hpc/15786 Metadata

Created: 2026-03-13 13:56

Last modified: 2026-03-13 21:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 and ORCA 6.1 calculations

Files

Filename	Size	Type	Description
C13Cl2_fake.log	65KB	chemical/x-gaussian-log	ORCA output in Gaussian format, r2SCAN-3c/Def2-mTZVPP
C13Cl2.out	736KB	application/octet-stream	ORCA Output, r2SCAN-3c/Def2-mTZVPP
C13Cl2.log	4MB	chemical/x-gaussian-log	Gaussian output CASSCF(12,12)/Def2-TZVPP
C14H14_fake.out	86KB	application/octet-stream	ORCA output in Gaussian format, r2SCAN-3c/Def2-mTZVPP
C14H14.out	452KB	application/octet-stream	ORCA Output, r2SCAN-3c/Def2-mTZVPP

Member of collection / collaboration

DOI	Description
10.14469/hpc/177	Computation data for Henry Rzepa's blog

Subject Keywords

Keyword	Value
inchi	InChI=1S/C13Cl2/c14-12-8-4-1-2-5-9-13(15)11-7-3-6-10-12
inchi	InChI=1S/C14H14/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-14H/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,8-6+,9-7+,10-8-,11-9-,12-10-,13-11-,14-12-,14-13-
inchikey	OKLFOXUFDOCXJV-UHFFFAOYSA-N
inchikey	RYQWRHUSMUEYST-AYACJPNASA-N

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