6: G = -773.733317, epimer collapsing to 9? G = -773.745969 (S,S)

DOI: 10.14469/hpc/12599 Metadata

Created: 2023-05-27 19:20

Last modified: 2024-06-23 08:45

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
73670-2.gjf 2KB chemical/x-gaussian-input Gaussian input file
73670-2.log 3MB 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

DOIDescription
10.14469/hpc/14359 Cyclopentene synthesis by dimerisation of methylene cyclopropanes: Computational data@ Def2-SVP

Subject Keywords

KeywordValue
Gibbs_Energy -773.745969
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)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/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 CTSZQXRCEVZGLK-AZUAARDMSA-N
inchikey QUOUPUGHAHUQSY-VQTJNVASSA-N

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