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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom72_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-764.3454499; Eh
	26-Aug-2024	geom36_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-535.0273243; Eh
	26-Aug-2024	geom46_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0203572; Eh
	26-Aug-2024	geom139_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-840.7838669; Eh
	25-Jun-2024	/Intermediates/Pd/111 C2HO	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Rh/111 C2H_2	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	14-Feb-2022	/intermediates-electric-field Cu(111)-6x6-Cu2CO-E-p01	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-571.38775860; eV
	26-Dec-2022	/mechanism_and_profile/I0Nu I0Nu-2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-2699.62568728; Eh
	26-Dec-2022	/mechanism_and_profile/I0Nu I0Nu-2_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2700.4888854; Eh
	1-Mar-2023	/Minima_Calculations/W05O17H2_intsemicircle W05O17H2_intsemicircle	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-7.41311679; Eh

Results 47591-47600 of 104079 (Search time: 0.027 seconds).