1 + HCL, Def2-TZVPP, => 3: Ion pair G = -847.920113

DOI: 10.14469/hpc/12665 Metadata

Created: 2023-06-08 20:43

Last modified: 2024-06-23 07:47

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-8-4.gjf 1KB chemical/x-gaussian-input Gaussian input file
checkpoint-8-4.log 632KB 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
rawbinaryarray.baf 19MB chemical/x-rawbinaryarray Raw Binary Array File

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 -847.920113
inchi InChI=1S/C10H11.Cl/c1-2-4-9(5-3-1)8-10-6-7-10;/h1-5,8,10H,6-7H2;
inchi InChI=1S/C10H12Cl/c1-2-4-9-8(3-1)7-10(5-6-10)13-11-12-9/h1-4,7,11H,5-6H2
inchi InChI=1S/C10H11.Cl/c1-2-4-9(5-3-1)8-10-6-7-10;/h1-5,8,10H,6-7H2;
inchikey CJRZKLHRKKLEHR-UHFFFAOYSA-N
inchikey NYMVEQCJWWTYDX-UHFFFAOYSA-N

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