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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Feb-2025	/Ru(tda)_edp2/building_blocks/Rutda_edp2 RutdaL1	Nicaso, Marco	AMS; 2021.101; r94406	Geometry optimization	BP86	-	-560.268512; eV
	19-Mar-2026	/AsW As01W03O13-3H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-5.29212532; Eh
	19-Mar-2026	/AsW As01W03O13-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-5.34540916; Eh
	26-Aug-2024	geom78_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.5213568; Eh
	26-Aug-2024	geom20_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-764.3494878; Eh
	26-Aug-2024	geom39_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-687.9098411; Eh
	25-Jun-2024	/Intermediates/Ni/110 C4H10N2_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-461.01437728; eV
	25-Jun-2024	/Intermediates/Ir/110 C2H5NO2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-657.86016775; eV
	25-Jun-2024	/Intermediates/Au/110 C4H9N_7	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Zn/0001 CH_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-

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