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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-May-2016	PdOAc2	Jover Modrego, Jesús	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	6-31+G; SDD*	-584.434763784; Eh
	9-May-2016	H2O_VASP	Jover Modrego, Jesús	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	-	-	-14.22139457; eV
	9-May-2016	O2_VASP	Jover Modrego, Jesús	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:49:02) gamma-only	Geometry optimization	-	-	-9.85271359; eV
	9-May-2016	PdII_Cl_O2_ROH	Jover Modrego, Jesús	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RPBEPBE	6-31+G; SDD*	-970.500473921; Eh
	31-Jul-2015	/Butylamine/Catalyzed/Water/2_Water/TS TS-2Water	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	-	-748.175032788; Eh
	31-Jul-2015	/Butylamine/Catalyzed/Water/1_Water/TS TS-Water	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	-	-671.747244637; Eh
	31-Jul-2015	/Butylamine/Catalyzed/Water/2_Water/Product Product	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-748.234582789; Eh
	31-Jul-2015	/Butylamine/Catalyzed/Water/2_Water/AD AD	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-748.214349336; Eh
	31-Jul-2015	/Butylamine/Catalyzed/Water/1_Water/AD AD	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-671.778638701; Eh
	31-Jul-2015	/Butylamine/Catalyzed/TBD/TS2 TS2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	-	-1034.04349475; Eh

Results 1341-1350 of 104079 (Search time: 0.004 seconds).