11: Intermediate, Def2-TZVPP + Cl(-) G = -1235.0077

DOI: 10.14469/hpc/12909 Metadata

Created: 2023-07-23 07:03

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
11.gjf 2KB chemical/x-gaussian-input Gaussian input file
11.log 2MB 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 -1235.007697
inchi InChI=1S/C20H21.Cl/c1-3-7-15(8-4-1)18-13-14-19(18)20(17-11-12-17)16-9-5-2-6-10-16;/h1-10,17-19H,11-14H2;/t18-,19-;/m0./s1
inchi InChI=1S/C20H22Cl/c1-3-7-18-15(5-1)14-11-12-16(14)20(13-9-10-13)17-6-2-4-8-19(17)23-21-22-18/h1-8,13-14,16,21H,9-12H2/t14-,16-/m0/s1
inchi InChI=1S/C20H21.Cl/c1-3-7-15(8-4-1)18-13-14-19(18)20(17-11-12-17)16-9-5-2-6-10-16;/h1-10,17-19H,11-14H2;/t18-,19-;/m0./s1
inchikey SCASQLDVJORGNT-HOCLYGCPSA-N
inchikey RSHNZQHCXKGHTF-HLRBRJAUSA-N

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