3: only as ion pair, G = -1233.975634 => Def2-TZVPP, G = -847.921600

DOI: 10.14469/hpc/12644 Metadata

Created: 2023-06-02 06:43

Last modified: 2024-06-22 18:55

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
72222-3-5.gjf 1KB chemical/x-gaussian-input Gaussian input file
72222-3-5.log 774KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 10MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB 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 -847.921600
inchi InChI=1S/C10H11Cl/c11-12-10(9-6-7-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2
inchi InChI=1S/C10H11.Cl/c1-2-4-9(5-3-1)8-10-6-7-10;/h1-5,8,10H,6-7H2;
inchikey WRWQUSQSEQQEGO-UHFFFAOYSA-N
inchikey NYMVEQCJWWTYDX-UHFFFAOYSA-N

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