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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Dec-2020	TS_Ob-transfer-CyH_(TS-3Bbeta)	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-2127.07668228; Eh
	28-Dec-2020	dimer_Zr-(OO)(OH)-Zr_monoprotonated	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3709.80517802; Eh
	28-Dec-2020	Zr(OOH)2-protonated_conformer2	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-2044.01286905; Eh
	28-Dec-2020	TS_H-transfer_(TS-Hw)	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1968.89267991; Eh
	28-Dec-2020	TS_Oa-transfer-carvone_7-8	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	GEN	-2357.14805484; Eh
	28-Dec-2020	TS_Oa-transfer-CyH_protonated_(TS-2BH)	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-2127.55598544; Eh
	28-Dec-2020	Zr(OH)(OOH)_conformer2	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1968.88319670; Eh
	28-Dec-2020	Zr(OOH)(OO)-diprotonated	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-2043.99630787; Eh
	28-Dec-2020	Zr-hydroxo-H2O2	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1968.89604460; Eh
	28-Dec-2020	Zr(OH)(OH2)	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	GENECP	-1893.76785259; Eh

Results 21-30 of 35 (Search time: 0.001 seconds).