Browse Collection: Effect_of_Pressure_on_Molecular_and_Transition-State_Geometries Effect_of_Pressure_on_Molecular_and_Transition-State_Geometries https://iochem-bd.bsc.es/browse/handle/100/480221 2026-04-09T03:54:50Z 2026-04-09T03:54:50Z TS_1_5_H_shift_in_pentadiene Marques Laranjeira, Jorge Diogo https://iochem-bd.bsc.es/browse/handle/100/480234 2025-11-26T14:20:53Z 2025-11-26T15:20:04Z Title: TS_1_5_H_shift_in_pentadiene Authors: Marques Laranjeira, Jorge Diogo 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). 2025-11-26T15:20:04Z TS_Cope_rearrangement Marques Laranjeira, Jorge Diogo https://iochem-bd.bsc.es/browse/handle/100/480233 2025-11-26T14:20:52Z 2025-11-26T15:20:05Z Title: TS_Cope_rearrangement Authors: Marques Laranjeira, Jorge Diogo Abstract: Transition state for the cope rearrangement 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). 2025-11-26T15:20:05Z TS_Hexatriene_electrocyclization Marques Laranjeira, Jorge Diogo https://iochem-bd.bsc.es/browse/handle/100/480232 2025-11-26T14:20:50Z 2025-11-26T15:20:05Z Title: TS_Hexatriene_electrocyclization Authors: Marques Laranjeira, Jorge Diogo Abstract: Transition state for the hexatriene electrocyclization 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). 2025-11-26T15:20:05Z TS_cyclobutene_ring_opening Marques Laranjeira, Jorge Diogo https://iochem-bd.bsc.es/browse/handle/100/480231 2025-11-26T14:20:48Z 2025-11-26T15:20:05Z Title: TS_cyclobutene_ring_opening Authors: Marques Laranjeira, Jorge Diogo Abstract: Transition state for the cyclobutene ring opening 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). 2025-11-26T15:20:05Z