DOI: 10.14469/hpc/12737 Metadata

Created: 2023-06-29 17:58

Last modified: 2024-06-23 08:02

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-12-3-2-3.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-12-3-2-3.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint-12.fchk	38MB	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

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	-1234.989722
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;/h1-10,17-18,20H,11-14H2;/t18-,20+;/m1./s1
inchi	InChI=1S/C20H21Cl/c21-22-19-13-18(19)20(15-9-5-2-6-10-15)17-12-11-16(17)14-7-3-1-4-8-14/h1-10,16,18-20H,11-13H2/t16-,18+,19+,20-/m1/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;/h1-10,17-18,20H,11-14H2;/t18-,20+;/m1./s1
inchikey	LQEXNPLWLAMPNE-BTHPGYMESA-N
inchikey	PMWRLBTUVJJIRP-VDWUQFQWSA-N

Edit