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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
30-Jan-2017	/U@C82/U@C82_opt U@C82_5_A_quintet	Roser, Morales	ADF; 2013; 01	Geometry optimization	DFT	TZP	-26.52517243; Eh
30-Jan-2017	/U@C82/U@C82_opt U@C82_5_A_triplet	Roser, Morales	ADF; 2013; 01	Geometry optimization	DFT	TZP	-26.53972430; Eh
16-Jun-2017	_cis-anti-cis__pyridyl-substituted_bis-pyrrolidine_hexa-adducts_	Azmani, Khalid	ADF; 2016	Geometry optimization	DFT	TZP	-50.23202383; Eh
2-Jul-2021	/U@C86 U@Cs(16)-C86	Rosello, Yannick	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZP	-34.58303426; Eh
2-Jul-2021	/U@C86 U@C2(17)-C86	Rosello, Yannick	ADF; 2019; 304	Geometry optimization	PBE0 == Not Default ==	TZP	-34.59123181; Eh
2-Jul-2021	/U@C86 U@C2(14)-C86	Rosello, Yannick	ADF; 2019; 304	Geometry optimization	PBE0 == Not Default ==	TZP	-34.59187326; Eh
2-Jul-2021	/U@C86 U@C1(11)-C86	Rosello, Yannick	ADF; 2019; 302	Geometry optimization	PBE0 == Not Default ==	TZP	-34.60133512; Eh
2-Jul-2021	/U@C84 U@Cs(15)-C84	Rosello, Yannick	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZP	-33.79051773; Eh
2-Jul-2021	/U@C84 U@C2(8)-C84	Rosello, Yannick	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZP	-33.79012120; Eh
2-Jul-2021	/U@C86 U@C1(5)-C86	Rosello, Yannick	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZP	-34.59349975; Eh

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