DOI: 10.14469/hpc/12811 Metadata

Created: 2023-07-05 20:45

Last modified: 2024-06-23 07:50

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
73799-5.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
73799-5.log	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	38MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	5KB	chemical/x-cml	Optimised geometry
rawbinaryarray.baf	63MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

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

Subject Keywords

Keyword	Value
Gibbs_Energy	-1235.038402
inchi	InChI=1S/C20H21.Cl/c1-3-7-15(8-4-1)18-13-14-19(16-11-12-16)20(18)17-9-5-2-6-10-17;/h1-10,16,18-19H,11-14H2;/t18-,19+;/m0./s1
inchi	InChI=1S/C20H21Cl/c21-22-19-9-5-4-8-18(19)20-16(14-6-2-1-3-7-14)12-13-17(20)15-10-11-15/h1-9,15-17H,10-13H2/t16-,17+/m0/s1
inchi	InChI=1S/C20H21.Cl/c1-3-7-15(8-4-1)18-13-14-19(16-11-12-16)20(18)17-9-5-2-6-10-17;/h1-10,16,18-19H,11-14H2;/t18-,19+;/m0./s1
inchikey	IPZCXQZFPGHAOE-DLBZAZTESA-N
inchikey	DSMFCOBMJRPCLF-GRTNUQQKSA-N

Edit