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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Sep-2022	/Cl_system TS56-Cl-s-N	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G GENECP*	-3529.74128486; Eh
	16-Sep-2022	/Cl_system i5-Cl-s-freq	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	LANL2DZ 6-31G GENECP*	-3529.74269973; Eh
	16-Sep-2022	/Retention i5-Cl-trans-s-1-SP	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G* GENECP*	-3569.8460828; Eh
	25-Jun-2024	/Intermediates/Zn/0001 C2HO	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	16-Sep-2022	/MECP/MECP5/Cl MECP5_Cl	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	LANL2DZ 6-31G GENECP*	-3529.72571339; Eh
	6-Sep-2022	/References Decanol	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-179.44320760; eV
	16-Feb-2023	/M_S_din6_as_c3_123/Zn_S_din6_as_c3_123 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-604.05860503; eV
	26-Dec-2022	/NLE LCu2W2OTf2_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-3346.633355; Eh
	26-Dec-2022	/NLE LCu1WOTf_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2308.3814748; Eh
	26-Dec-2022	/NLE OTf__SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-961.8930617; Eh

Results 27781-27790 of 103542 (Search time: 0.019 seconds).