TS-IIb_T1_neb_ts

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product.xyz	2.18 kB	Co-ordinate Animation format	Download
input_MEP_trj.xyz	13.89 kB	Co-ordinate Animation format	Download
input.inp	224 B	MACGAMESS	Download
substrate.xyz	2.16 kB	Co-ordinate Animation format	Download
output.cml	311.69 kB	Chemical Markup Language	Download
input_NEB-TS_converged.xyz	2.18 kB	Co-ordinate Animation format	Download
input_NEB-CI_converged.xyz	2.19 kB	Co-ordinate Animation format	Download

Metadata:

Title:	TS-IIb_T1_neb_ts
Authors:	Hölter, Niklas
Keywords:	Housane EnT Energy Transfer Energy Transfer Catalysis
Issue Date:	29-Sep-2025
Publisher:	Institute of Organic Chemistry, University of Münster
Abstract:	NEB and/or TS Opt of TS-IIb
URI:	https://iochem-bd.bsc.es/browse/handle/100/478889
Appears in Collections:	Computational Data for EnT-photocatalzyed synthesis of housanes by intramolecular [2+2] cycloaddition - DOI: 10.19061/iochem-bd-6-583

Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/478889

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