TS 9 - 12b + Cl(-) Def2-TZVPP G = -1235.006987 => TS 5 - 9 - 12b? ==> TS G = -1234.995983 IRC

DOI: 10.14469/hpc/14369 Metadata

Created: 2024-06-27 19:33

Last modified: 2024-06-28 06:56

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
TS-5-9-12b-3-6.gjf 2KB chemical/x-gaussian-input Gaussian input file
TS-5-9-12b-3-6.log 973KB 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 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
inchi InChI=1S/C20H21.Cl/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 SSJMKBQHFQFHEU-FKLPMGAJSA-N

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