13a, G = -773.779279, + Cl(-) Def2-TZVPP, G = -1235.038733

DOI: 10.14469/hpc/13282 Metadata

Created: 2023-09-23 06:38

Last modified: 2024-06-23 07:55

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
13a-2-2.gjf 2KB chemical/x-gaussian-input Gaussian input file
13a-2-2.log 1MB 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 -1235.038733
inchi InChI=1S/C20H21.Cl/c1-3-7-15(8-4-1)18-13-14-19(20(18)17-11-12-17)16-9-5-2-6-10-16;/h1-10,17-19H,11-14H2;/t18-,19-;/m0./s1
inchi InChI=1S/C20H21Cl/c21-22-19-13-18(19)20-16(14-7-3-1-4-8-14)11-12-17(20)15-9-5-2-6-10-15/h1-10,16-19H,11-13H2/t16-,17-,18-,19-/m0/s1
inchi InChI=1S/C20H21.Cl/c1-3-7-15(8-4-1)18-13-14-19(20(18)17-11-12-17)16-9-5-2-6-10-16;/h1-10,17-19H,11-14H2;/t18-,19-;/m0./s1
inchikey KYFVRSRXCFDLCU-VJANTYMQSA-N
inchikey ZUHCKLAYCAKGPU-HLRBRJAUSA-N

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