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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jun-2021	Ta2H2Cp_2Cl4	Salom, Antoni	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-957.376442212; Eh
	23-Jun-2021	PhNNPh-cis	Salom, Antoni	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GENECP	-572.760354164; 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	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
	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
	28-Dec-2020	Zr(OH)(OH2)	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	GENECP	-1893.76785259; Eh

Results 41-50 of 87 (Search time: 0.001 seconds).