14: New product isomer, + HCl, Def2-TZVPP, G = -1235.067565

DOI: 10.14469/hpc/12908 Metadata

Created: 2023-07-23 06:54

Last modified: 2024-06-23 07:53

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
AS2303-2.gjf 2KB chemical/x-gaussian-input Gaussian input file
AS2303-2.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 -1235.067565
inchi InChI=1S/C20H20.ClH/c1-3-7-15(8-4-1)18-13-14-19(20(18)17-11-12-17)16-9-5-2-6-10-16;/h1-10,17-18H,11-14H2;1H/t18-;/m0./s1
inchi InChI=1S/C20H21Cl/c21-22-19(16-9-5-2-6-10-16)14-13-18(15-7-3-1-4-8-15)20(19,22)17-11-12-17/h1-10,17-18H,11-14H2/t18-,19-,20-/m0/s1
inchi InChI=1S/C20H20.ClH/c1-3-7-15(8-4-1)18-13-14-19(20(18)17-11-12-17)16-9-5-2-6-10-16;/h1-10,17-18H,11-14H2;1H/t18-;/m0./s1
inchikey JZOPZNWRXRQRSH-UFYCRDLUSA-N
inchikey QVFQAUWLICRSSM-FERBBOLQSA-N

Edit