TS_1_5_H_shift_in_pentadiene

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File	Size	Format	Retrieve
p4.xyz	610 B	Co-ordinate Animation format	Download
pertubative_approach_output.dat	42.24 kB	Unknown	Download
p1.xyz	559 B	Co-ordinate Animation format	Download
p2.xyz	597 B	Co-ordinate Animation format	Download
p3.xyz	597 B	Co-ordinate Animation format	Download
output.cml	108.17 kB	Chemical Markup Language	Download

Metadata:

Title:	TS_1_5_H_shift_in_pentadiene
Authors:	Marques Laranjeira, Jorge Diogo
Keywords:	Density functional calculations
Issue Date:	26-Nov-2025
Publisher:	Donostia International Physics Center
Abstract:	Transition state for the 1,5 H-shift in pentadiene reaction, vibrations calculation and additional downloadable xyz and output files from XP-PCM full optimization (xyz with pressure in the command line) and perturbative approach calculations (data file).
URI:	https://iochem-bd.bsc.es/browse/handle/100/480234
Appears in Collections:	Effect_of_Pressure_on_Molecular_and_Transition-State_Geometries

Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/480234

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