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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Sep-2022	/Cationic_system i5-+-t	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G GENECP*	-3069.35074909; Eh
	16-Sep-2022	/Cl_system i1-Cl-s	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G GENECP*	-2655.46117883; Eh
	16-Sep-2022	/MECP/MECP4/Cat SP-MECP-4-+-1	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G* GENECP*	-2760.2575414; Eh
	6-Sep-2022	/Au(520)_reconstructions Rec5	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-174.62478921; eV
	16-Feb-2023	/M_S_din6_as_c3_124/Au_S_din6_as_c3_124 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-606.49279536; eV
	4-Sep-2023	NBO_Int3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	6-311+G(D,P) SDD GENECP	-948.3951256; Eh
	16-Sep-2022	/Cationic_system i7-+	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G GENECP*	-4186.70239308; Eh
	16-Sep-2022	/Cl_system i3-Cl	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G GENECP*	-3463.07891043; Eh
	16-Sep-2022	/Cl_system TS34-Cl	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G GENECP*	-3463.05838201; Eh
	16-Sep-2022	/MECP/MECP4/Cat MECP4+	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	LANL2DZ 6-31G GENECP*	-2759.61102460; Eh

Results 22491-22500 of 101953 (Search time: 0.014 seconds).