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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
30-Apr-2019	CuII_c1	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-2958.4174062; Eh
10-May-2016	/full_capsule_optimisations C60_ABAB	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-78.92303109; Eh
30-Apr-2019	1k_Cl	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-1723.6973094; Eh
30-Sep-2021	/Water/TS_water ch3cn-OTf-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1094.52117263; Eh
9-Nov-2018	/vacuum/metal_frag zrome3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-392.389810684; Eh
9-Nov-2018	/vacuum/metal_frag hgi2b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	sdd	-176.464071702; Eh
27-Feb-2019	MECP-A-T	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+G*	-1255.62429640; Eh
27-Feb-2019	MECP-A-S	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+G*	-1255.62429553; Eh
10-May-2016	/full_capsule_optimisations C70_AAAA	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-82.26125767; Eh
10-May-2016	/full_capsule_optimisations C70_AASA	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-82.25307163; Eh

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