Cyclopropanone ylid + butadiene, Def2-TZVPP, DCM, TS guess(mix) biradical, Cs symmetry G = -347.732127 => uwB97Xd reverse IRC

DOI: 10.14469/hpc/11245 Metadata

Created: 2022-09-30 08:41

Last modified: 2022-09-30 09:03

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-12.gjf 1KB chemical/x-gaussian-input Gaussian input file
checkpoint-12.log 3MB chemical/x-gaussian-log Gaussian log file
checkpoint-12.fchk 10MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 2KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/11246 A new type of bispericyclic reaction: Cyclopropanone + butadiene.

Subject Keywords

KeywordValue
inchi InChI=1S/C4H6.C3H4O/c1-3-4-2;4-3-1-2-3/h3-4H,1-2H2;1-2H2
inchi InChI=1S/C4H6.C3H4O/c1-3-4-2;1-3(2)4/h3-4H,1-2H2;1-2H2
inchi InChI=1S/C4H6.C3H4O/c1-3-4-2;4-3-1-2-3/h3-4H,1-2H2;1-2H2
inchikey XIOOMEPORHMKPW-UHFFFAOYSA-N
inchikey QHAABNPRNJQAKQ-UHFFFAOYSA-N
inchikey XIOOMEPORHMKPW-UHFFFAOYSA-N

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