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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Feb-2023	/M_S_din6_as_c3_123/Pd_S_din6_as_c3_123 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-608.56290595; eV
	16-Feb-2023	/M_S_din6_as_c3_123/Pd_S_din6_as_c3_123 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-607.97738782; eV
	16-Feb-2023	/M_S_din6_as_c3_123/Ir_S_din6_as_c3_123 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-611.16272589; eV
	16-Feb-2023	/M_S_din6_as_c3_124/Cd_S_din6_as_c3_124 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-604.48260562; eV
	26-Dec-2022	/NLE HFIP2__SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	AUG-CC-PVTZ CC-PVTZ GENECP	-1579.8065069; Eh
	26-Feb-2024	ch3pcl3-oTf-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2723.62550452; Eh
	26-Aug-2024	geom79_nox_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1011.4081593; Eh
	26-Feb-2024	ch3oTf-s-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1399.94380982; Eh
	16-Sep-2022	/common/SP PhINTs-SP	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G* GENECP*	-1117.5000546; Eh
	6-Feb-2025	/MASnI3_Pnma HSE06	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-246.10890319; eV

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