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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Nov-2020	Fe-O-OH2-OH2_TS2-5_5	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-4040.95656769; Eh
	20-Nov-2020	Fe4-SK-OHiOH_-8_21	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Single point Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-6999.95930590; Eh
	20-Nov-2020	GD3Fe4O_7_20	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-7000.21030068; Eh
	16-Feb-2018	PCo4_TS_opt	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7162.52404785; Eh
	21-Dec-2018	/Th@C86_ipr11_Th_sites th-c86-ipr11-6	Roser, Morales	ADF; 2017	Geometry optimization Minimum	DFT	TZP	-27.93636311; Eh
	21-Dec-2018	/Th@C86_ipr11_Th_sites th-c86-ipr11-3	Roser, Morales	ADF; 2017	Geometry optimization Minimum	DFT	TZP	-27.95098597; Eh
	16-Feb-2018	VCo4_S1prime_opt	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7217.23402837; Eh
	16-Feb-2018	PCo4_TS_freq	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Structure	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7162.52404161; Eh
	20-Nov-2020	Fe4-SK-OO_-7_22	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-7074.94686189; Eh
	20-Nov-2020	Fe4-SK-O_-8_19	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-6999.93878351; Eh

Results 131-140 of 2546 (Search time: 0.0 seconds).