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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Sep-2022	/Decanol_adsorption (110)-decanol	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-647.64234768; eV
	16-Feb-2023	/M_S_din6_as_c3_123/Ni_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	-	-608.67595287; eV
	16-Feb-2023	/M_S_din6_as_c3_124/Ag_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	-	-604.40165575; eV
	16-Sep-2022	/Cl_system TS45-Cl-t-2	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	LANL2DZ 6-31G GENECP*	-3529.68868397; Eh
	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	/Cl_system i5-Cl-s	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	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
	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
	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

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