3: + Cl(-), Def2-TZVPP G = -1234.993940

DOI: 10.14469/hpc/12647 Metadata

Created: 2023-06-04 08:08

Last modified: 2024-06-23 07:29

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
72222-3-6.gjf 2KB chemical/x-gaussian-input Gaussian input file
72222-3-6.log 372KB 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

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 -1234.993940
inchi InChI=1S/C10H11.C10H10.Cl/c2*1-2-4-9(5-3-1)8-10-6-7-10;/h1-5,8,10H,6-7H2;1-5,8H,6-7H2;
inchikey BNZRVCHRZUMVBL-UHFFFAOYSA-N

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