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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-(OH)2-Zr	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3634.68429422; Eh
	28-Dec-2020	Zr-OH_protonated_(AH)	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1817.78159258; Eh
	28-Dec-2020	Zr-hydroxo_(A)	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1817.32689078; Eh
	11-Oct-2023	Zr6-Pminus	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4047.47145428; Eh
	11-Oct-2023	Zr6-P	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4047.94168989; 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
	11-Oct-2023	Zr6-Pplus	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4048.36718417; 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
	11-Oct-2023	Zr6-I-intra-w	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4559.92083897; Eh
	11-Oct-2023	Zr6-I-intra	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4483.47994165; Eh

Results 11-20 of 67 (Search time: 0.001 seconds).