10 (= 2) + Cl(-), Def2-TZVPP G = -1235.062564

DOI: 10.14469/hpc/12627 Metadata

Created: 2023-05-29 13:46

Last modified: 2024-06-23 07:54

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
73606.gjf 2KB chemical/x-gaussian-input Gaussian input file
73606.log 1MB 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
rawbinaryarray.baf 63MB 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 -1235.062564
inchi InChI=1S/C20H20.ClH/c1-3-7-15(8-4-1)18-13-14-19(16-11-12-16)20(18)17-9-5-2-6-10-17;/h1-10,16,19H,11-14H2;1H/t19-;/m0./s1
inchi InChI=1S/C20H21Cl/c21-22-20(17-9-5-2-6-10-17)14-13-18(15-11-12-15)19(20)16-7-3-1-4-8-16/h1-10,15,18H,11-14H2/t18-,20+/m0/s1
inchi InChI=1S/C20H20.ClH/c1-3-7-15(8-4-1)18-13-14-19(16-11-12-16)20(18)17-9-5-2-6-10-17;/h1-10,16,19H,11-14H2;1H/t19-;/m0./s1
inchikey KLYVTMLQCNCMAY-AZUAARDMSA-N
inchikey MTTWLVKRQVHHGX-FYZYNONXSA-N

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