TS 9b-10 Def2-TZVPP, + Cl(-) TS G = -1234.985665 IRC ==> 2 isomer -1235.046983

DOI: 10.14469/hpc/12666 Metadata

Created: 2023-06-10 07:24

Last modified: 2024-06-23 07:38

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-7-2.gjf 2KB chemical/x-gaussian-input Gaussian input file
checkpoint-7-2.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint-7.fchk 38MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 5KB chemical/x-cml Optimised geometry

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 -1235.046983
inchi InChI=1S/C20H20.ClH/c1-3-8-16(9-4-1)19-12-7-15-20(19,18-13-14-18)17-10-5-2-6-11-17;/h1-11,15,18-19H,12-14H2;1H/t19-,20-;/m0./s1
inchi InChI=1S/C20H21Cl/c21-24-17-19(24,23-24)13-16(14-7-3-1-4-8-14)20(17,18(22-24)11-12-18)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2/t16-,17-,19-,20+/m0/s1
inchi InChI=1S/C20H20.ClH/c1-3-8-16(9-4-1)19-12-7-15-20(19,18-13-14-18)17-10-5-2-6-11-17;/h1-11,15,18-19H,12-14H2;1H/t19-,20-;/m0./s1
inchikey AEIMONICTAYTMH-QGZVKYPTSA-N
inchikey GPUAVKNKIDXZQY-FKLPMGAJSA-N

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