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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Nov-2024	/Grand_Canonical Au100_CO3_2H2O_U-0_4	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-
	28-Nov-2024	/Grand_Canonical Au100_CO3_2H2O_U-0_8	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-
	28-Nov-2024	/CO3_react Au100-K_4H2O_CO3_H	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	13-Dec-2024	TS-COcleav-wat-dim_from_zn-COOH_cyclam-3e	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	LANL2DZ CC-PVDZ GEN	-1845.05469085; Eh
	13-Dec-2024	TS-COcleav-wat-dim_from_zn-COOH_cyclam-2e	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	LANL2DZ CC-PVDZ GEN	-1844.96940192; Eh
	13-Dec-2024	zn-CO2_cyclam-2e_M1	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ CC-PVDZ GEN	-1691.56569256; Eh
	13-Dec-2024	zn-CO2_cyclam-2e_M3	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ CC-PVDZ GEN	-1691.56568956; Eh
	13-Dec-2024	zn-COOH_cyclam-2e	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ CC-PVDZ GEN	-1692.08781105; Eh
	13-Dec-2024	zn-COOH_cyclam-1e	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ CC-PVDZ GEN	-1691.89592043; Eh
	13-Dec-2024	zn-cl_cyclam-1e	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ CC-PVDZ GEN	-1963.28562568; Eh

Results 4651-4660 of 101953 (Search time: 0.006 seconds).