DOI: 10.14469/hpc/12600 Metadata

Created: 2023-05-27 19:33

Last modified: 2024-06-23 08:12

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
73670-TS-2-4.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
73670-TS-2-4.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	7MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	5KB	chemical/x-cml	Optimised geometry

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/13949	Def2-TZVPP

Subject Keywords

Keyword	Value
Gibbs_Energy	-773.746366
inchi	InChI=1S/C20H21/c1-3-7-17(8-4-1)19-13-14-20(19,15-16-11-12-16)18-9-5-2-6-10-18/h1-10,15-16,19H,11-14H2/t19-,20-/m0/s1
inchi	InChI=1S/C20H21/c1-3-7-15(8-4-1)17-11-14-20(17)18(16-9-10-16)19(20)12-5-2-6-13-19/h1-8,12-13,16-18H,9-11,14H2/t17-,18+,20-/m0/s1
inchi	InChI=1S/C20H21/c1-3-7-17(8-4-1)19-13-14-20(19,15-16-11-12-16)18-9-5-2-6-10-18/h1-10,15-16,19H,11-14H2/t19-,20-/m0/s1
inchikey	NUUWHRIFAJXDMF-NSHGMRRFSA-N
inchikey	QUOUPUGHAHUQSY-PMACEKPBSA-N

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