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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Sep-2016	/Silver AInt1	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); lanl2dz	-1804.24310299; Eh
	26-Sep-2016	/Copper AInt1	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); lanl2dz	-1854.85668050; Eh
	29-Aug-2017	/Solvated_Calculations G_diss_charge_0	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex	N/A	-	-	-548.39216528; eV
	18-Oct-2017	/Solvent_Toluene/Reactants/V_BP V_BP	González Fabra, Joan	ADF; 2016	Single point	DFT	TZ2P	-
	26-Sep-2016	/Copper Adduct_C	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); lanl2dz	-1854.82492014; Eh
	26-Sep-2016	/Silver ITS2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); lanl2dz	-1957.02568954; Eh
	26-Sep-2016	/Silver AInt2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); lanl2dz	-1804.24799492; Eh
	26-Sep-2016	/Silver ATS1_A	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D	6-31g(d); lanl2dz	-1804.21053468; Eh
	26-Sep-2016	/Copper IInt2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); lanl2dz	-1854.90338663; Eh
	26-Sep-2016	/Copper ITS1	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D	6-31g(d); lanl2dz	-1854.82442233; Eh

Results 5661-5670 of 104186 (Search time: 0.007 seconds).