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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Dec-2020	dimer_Zr-(OO)2-Zr_diprotonated	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3784.92140406; Eh
	28-Dec-2020	Zr-peroxo-diprotonated_(CH)	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1892.90183064; Eh
	28-Dec-2020	Zr-hydroperoxo_(B)	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1892.45551435; Eh
	10-Mar-2021	/COPPER 1apin-Cu	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-2049.2165019; Eh
	2-Jul-2021	/U@C86 U@Cs(16)-C86	Rosello, Yannick	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZP	-34.58303426; Eh
	21-Dec-2020	La_0	Wang, Fei	ADF; 2016	Geometry optimization	OPBE	TZP	-45.69221259; Eh
	28-Dec-2020	TS_Oa-transfer-CyOct	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-2205.71625126; Eh
	28-Dec-2020	TS_H2O2-activ_(TS-1w)	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-2045.33326034; Eh
	28-Dec-2020	Zr(OOH)2-protonated	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-2044.01616410; Eh
	28-Dec-2020	TS_H2O2-activ_(TS-1)	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1968.88351325; Eh

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