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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2018	V-thf_singlet	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	lanl2dz; 6-31g(d,p)	-4972.67104524; Eh
	25-Jun-2018	V-oxo_fully-ox	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	lanl2dz; 6-31g(d,p)	-4815.48384800; Eh
	25-Jun-2018	V-oxo_2e_sym_singlet	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	lanl2dz; 6-31g(d,p)	-4815.66573557; Eh
	28-Dec-2020	Zr-OOH_protonated_(BH)	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1892.90988545; Eh
	31-Dec-2020	TS_MPS-Zr(OOH)-monomer	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	GEN	-2562.19978177; Eh
	31-Dec-2020	TS_MPS-Zr(OO)Zr-dimer	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4303.10441391; Eh
	28-Dec-2020	TS_Oa-transfer-CyH_dimer-Zr(OOH)(OH)Zr	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3944.43214264; Eh
	28-Dec-2020	TS_O-transfer-CyH_(TS-3C)	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-2127.07482410; Eh
	28-Dec-2020	dimer_Zr-(OO)-Zr	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3633.36405647; Eh
	28-Dec-2020	TS_Oa-transfer-carvone_1-2	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	GEN	-2357.14385883; Eh

Results 1-10 of 52 (Search time: 0.0 seconds).