TS-IIa_T1_conf2_irc

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input_IRC_B.xyz	2.18 kB	Co-ordinate Animation format	Download
input_IRC_B_trj.xyz	58.41 kB	Co-ordinate Animation format	Download
input_IRC_F_trj.xyz	27.81 kB	Co-ordinate Animation format	Download
input.inp	216 B	MACGAMESS	Download
input_IRC_F.xyz	2.18 kB	Co-ordinate Animation format	Download
input_IRC_Full_trj.xyz	87.79 kB	Co-ordinate Animation format	Download
output.cml	59.67 kB	Chemical Markup Language	Download

Metadata:

Title:	TS-IIa_T1_conf2_irc
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:	IRC calculation of TS-IIa (Conformer 2)
URI:	https://iochem-bd.bsc.es/browse/handle/100/478898
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/100/478898

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