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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	11-Oct-2023	Zr-(OH)7_TZ	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P) GEN	-3322.4970672; Eh
	11-Oct-2023	Zr-(OH)6_TZ	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P) GEN	-3322.983817; Eh
	11-Oct-2023	Zr6-Cl2-(OH)2	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4091.67731538; Eh
	11-Oct-2023	Zr6-Cl2-OH_TZ	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P) GEN	-4093.1969413; Eh
	11-Oct-2023	Zr-(OH)5_TZ	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P) GEN	-3323.4606168; Eh
	11-Oct-2023	Zr6-Cl3-OH	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4476.07415180; Eh
	11-Oct-2023	Zr6-Cl3_TZ	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P) GEN	-4477.5984949; Eh
	11-Oct-2023	Zr6-Cl3	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4476.52711583; Eh
	27-May-2024	PW9_Ti-Oallyl-OOH_HOSi	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	GENECP	-
	27-May-2024	PW9_TS-Otrans	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	GENECP	-

Results 101-110 of 124 (Search time: 0.001 seconds).