DOI: 10.14469/hpc/12609 Metadata

Created: 2023-05-28 19:46

Last modified: 2024-06-22 18:46

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
73851.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
73851.log	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	6MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	5KB	chemical/x-cml	Optimised geometry
rawbinaryarray.baf	11MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/14359	Cyclopentene synthesis by dimerisation of methylene cyclopropanes: Computational data@ Def2-SVP

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/12639	Def2-TZVPP

Subject Keywords

Keyword	Value
inchi	InChI=1S/C20H21/c1-3-7-15(8-4-1)18-13-14-19(18)20(17-11-12-17)16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t18-,19-/m0/s1
inchi	InChI=1S/C20H21/c1-3-9-17(10-4-1)11-7-8-14-20(19-15-16-19)18-12-5-2-6-13-18/h1-6,9-14,19H,7-8,15-16H2/b20-14-
inchi	InChI=1S/C20H21/c1-3-7-15(8-4-1)18-13-14-19(18)20(17-11-12-17)16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t18-,19-/m0/s1
inchikey	CJOZESMMCBVBHW-OALUTQOASA-N
inchikey	HYQJYMRUAFRAMC-ZHZULCJRSA-N
inchikey	CJOZESMMCBVBHW-OALUTQOASA-N

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