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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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
	28-Dec-2020	Zr-triaqua_(AHprima)	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1970.67191421; Eh
	13-Jul-2022	/(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_Z-path_Product	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311G(D,P)	-838.548493611; Eh
	13-Jul-2022	/(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_Z-path_I1	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311G(D,P)	-838.018593803; Eh
	11-Oct-2023	Zr6-S	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4483.49127885; Eh
	18-May-2023	H2O	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GEN	-76.4249493911; Eh
	28-Dec-2020	Zr(OH)(OOH)	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1968.88681940; Eh
	11-Oct-2023	Zr-Cl2-OH	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4092.13299451; Eh

Results 51-60 of 206 (Search time: 0.0 seconds).