TS 6-11 H-Mig top face Def2-TZVPP, bond rotation top-bottom 7-8 frozen

DOI: 10.14469/hpc/14387 Metadata

Created: 2024-07-03 06:36

Last modified: 2024-07-03 17:18

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
TS6-11-top-migration-2-3-2.gjf 2KB chemical/x-gaussian-input Gaussian input file
TS6-11-top-migration-2-3-2.log 72MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 37MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 5KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 75MB 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
inchi InChI=1S/C20H21/c1-3-7-16(8-4-1)15-20(13-14-20)19(18-11-12-18)17-9-5-2-6-10-17/h1-10,15,18-19H,11-14H2/t19-/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/c1-3-7-16(8-4-1)15-20(13-14-20)19(18-11-12-18)17-9-5-2-6-10-17/h1-10,15,18-19H,11-14H2/t19-/m0/s1
inchikey OWFSMBVJDDEYRN-IBGZPJMESA-N
inchikey CTSZQXRCEVZGLK-ICSRJNTNSA-N
inchikey OWFSMBVJDDEYRN-IBGZPJMESA-N

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