3: + Cl(-), G = -1233.975634

DOI: 10.14469/hpc/12605 Metadata

Created: 2023-05-28 09:54

Last modified: 2024-06-22 18:49

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
72222.gjf 2KB chemical/x-gaussian-input Gaussian input file
72222.log 835KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 7MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 5KB chemical/x-cml Optimised geometry
rawbinaryarray.baf 12MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/14359 Cyclopentene synthesis by dimerisation of methylene cyclopropanes: Computational data@ Def2-SVP

Subject Keywords

KeywordValue
Gibbs_Energy -1233.975634
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;
inchi InChI=1S/C20H21Cl/c21-22-18(14-7-3-1-4-8-14)16-13-17(16)23-19(20(23)11-12-20)15-9-5-2-6-10-15/h1-10,16-17,19H,11-13H2/t16-,17+,19-/m1/s1
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 VJBZNXOCXDKHHR-ZIFCJYIRSA-N
inchikey BNZRVCHRZUMVBL-UHFFFAOYSA-N

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