2 + Cl(-), Def2-TZVPP G = -1235.062564 ==> isomer, -1235.069607

DOI: 10.14469/hpc/12649 Metadata

Created: 2023-06-04 21:13

Last modified: 2024-06-22 18:50

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
73631-5-2.gjf 2KB chemical/x-gaussian-input Gaussian input file
73631-5-2.log 4MB 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

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 -1235.069607
inchi InChI=1S/C20H20.ClH/c1-3-7-15(8-4-1)18-13-14-19(16-11-12-16)20(18)17-9-5-2-6-10-17;/h1-10,16,18H,11-14H2;1H/t18-;/m0./s1
inchi InChI=1S/C20H21Cl/c21-23-18(20(23,22-23)13-14-20)12-11-17(15-7-3-1-4-8-15)19(18,23)16-9-5-2-6-10-16/h1-10,17H,11-14H2/t17-,18+,19-/m0/s1
inchi InChI=1S/C20H20.ClH/c1-3-7-15(8-4-1)18-13-14-19(16-11-12-16)20(18)17-9-5-2-6-10-17;/h1-10,16,18H,11-14H2;1H/t18-;/m0./s1
inchikey RUQLDYHRVPOTFO-OTWHNJEPSA-N
inchikey JIKIIHAOKNZNIU-FERBBOLQSA-N

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