DOI: 10.14469/hpc/14518 Metadata

Created: 2024-08-07 07:01

Last modified: 2024-08-10 09:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
checkpoint.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
checkpoint.log	9MB	chemical/x-gaussian-log	Reverse IRC energy response
checkpoint.fchk	37MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	5KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	67MB	chemical/x-rawbinaryarray	Raw Binary Array File
checkpoint-20.log	20MB	chemical/x-gaussian-log	Forward IRC energy response
r_tot_ener.svg	202KB	image/svg+xml	IRC Energy profile
R_DM.svg	203KB	image/svg+xml	IRC Dipole moment response

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/14511	Energy calculation

Subject Keywords

Keyword	Value
inchi	InChI=1S/C20H21.Cl/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.Cl/c1-3-7-15(8-4-1)18-13-14-19(20(18)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.Cl/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	ZUHCKLAYCAKGPU-HLRBRJAUSA-N
inchikey	RSHNZQHCXKGHTF-GRTNUQQKSA-N

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