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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom108_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0123948; Eh
	26-Aug-2024	geom29_nox_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1087.8458687; Eh
	18-Jun-2024	/Transition_states/Rh/111 2325-2225	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	23-Oct-2025	re-bpy-3co-ONO-2e_M2	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ CC-PVDZ GEN	-1120.05573631; Eh
	23-Oct-2025	re-bpy-3co-OOred-2e_M2	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ CC-PVDZ GEN	-1065.31916920; Eh
	23-Oct-2025	re-bpy-3co-OO-2e_M1	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ CC-PVDZ GEN	-1065.22919982; Eh
	23-Oct-2025	re-bpy-3co-OO-2e_M3	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ CC-PVDZ GEN	-1065.25082895; Eh
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_083 disp_083	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.63568997; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_115 disp_115	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.62008201; eV
	26-Aug-2024	geom29_nox2_w12_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1564.2252421; Eh

Results 72511-72520 of 104157 (Search time: 0.047 seconds).