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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jul-2024	/M_Fe_N_din6_s_c5/Fe_Fe_N_din6_s_c5 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-615.41389332; eV
	6-Sep-2024	/PBE/Nb Nb16O49-7H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-23.15558296; Eh
	6-Sep-2024	/PBE/Nb Nb10O28-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-13.12227081; Eh
	18-Jun-2024	/Transition_states/Rh/111 2425-2323	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Rh/111 2302-2201	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	25-Apr-2024	/Ag/110/K_3_H2O/COOH sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-257.13509111; eV
	25-Apr-2024	/Ag/110/K_3_H2O/slab sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-230.65857992; eV
	25-Apr-2024	/Ag/110/K_3_H2O/slab opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-230.64457713; eV
	23-Oct-2025	re-bpy-3co-1vac-2e_M3	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ CC-PVDZ GEN	-914.840993488; Eh
	23-Oct-2025	re-bpy-3co-1vac-2e_M5	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ CC-PVDZ GEN	-914.738106403; Eh

Results 73621-73630 of 104128 (Search time: 0.045 seconds).