6: G = -773.734700 (Cp) => + Cl(-)

DOI: 10.14469/hpc/12736 Metadata

Created: 2023-06-28 12:42

Last modified: 2024-06-23 08:42

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
73706-2-4.gjf 2KB chemical/x-gaussian-input Gaussian input file
73706-2-4.log 2MB 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 67MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

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

Subject Keywords

KeywordValue
Gibbs_Energy -1234.990805
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-;/m0./s1
inchi InChI=1S/C20H21Cl/c21-22-19-9-5-4-8-17(19)16-12-13-18(16)20(15-10-11-15)14-6-2-1-3-7-14/h1-9,15-16,20H,10-13H2/t16-,20-/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;/h1-10,17-18,20H,11-14H2;/t18-,20-;/m0./s1
inchikey WHABBIIPDGDFBH-JXFKEZNVSA-N
inchikey PMWRLBTUVJJIRP-MKSBGGEFSA-N

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