Cartesian coordinates for computational structures in "Photoexcited and ground-state diradical(oid) character in a triquino[3]radialene"

Name: Cartesian coordinates for computational structures in "Photoexcited and ground-state diradical(oid) character in a triquino[3]radialene"
Creator: Peeks, Martin; Capomolla, Simona S.; Hillier, Bethany; de Clercq, Damon M.; Młodzikowska-Pieńko, Katarzyna; Schmidt, Timothy W.; Bortolussi, Stephen; Nielsen, Michael. P.; Gershoni-Poranne, Renana
Published: 2025-04-19 00:00:00
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Figshare2025-04-19 更新2026-04-08 收录

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https://figshare.com/articles/dataset/Cartesian_coordinates_for_computational_structures_in_Photoexcited_and_ground-state_diradical_oid_character_in_a_triquino_3_radialene_/28827260/1

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资源简介：

These are structures calculated using B3LYP/6-31G* and CAM-B3LYP-6-31G*, Gaussian16.

提供机构：

Peeks, Martin; Capomolla, Simona S.; Hillier, Bethany; de Clercq, Damon M.; Młodzikowska-Pieńko, Katarzyna; Schmidt, Timothy W.; Bortolussi, Stephen; Nielsen, Michael. P.; Gershoni-Poranne, Renana

创建时间：

2025-04-19