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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Jul-2024	/Ni_111_adat CO+O+H+H	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-966.32414524; eV
	26-Jul-2024	/Ni_111_adat COH+H	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-959.11376426; eV
	26-Aug-2024	geom25_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.5300273; Eh
	9-May-2024	/Pd/BS1/PCF3_3 A3	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-2197.95775183; Eh
	9-May-2024	/Pd/BS1/PCF3_3 A2	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-4285.27854089; Eh
	9-May-2024	/Pd/BS1/PCF3_3 RETS	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1945.45716269; Eh
	9-May-2024	/Pd/BS2/NHC_CF3 OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-3834.5997166; Eh
	6-Sep-2024	/M06L/Nb H2O	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	6-Sep-2024	/PBE/Mo Mo08O26-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-
	18-Jun-2024	/Transition_states/Cd/0001 2424-2314+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-

Results 75021-75030 of 104126 (Search time: 0.044 seconds).