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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Jan-2021	/Optimizations MECP1-Co-ppy-SCF3-s-t	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	LANL2DZ 6-31G GENECP*	-1749.01063360; Eh
	16-Sep-2022	/Cl_system i5-Cl-t-freq	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	LANL2DZ 6-31G GENECP*	-3529.73547996; Eh
	16-Sep-2022	/MECP/MECP4/Cl SP-MECP4-Cl-3	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311++G* GENECP*	-3220.6819532; Eh
	16-Sep-2022	/MECP/MECP5/Cat SP-MECP5-+-3	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311++G* GENECP*	-3070.0724203; Eh
	16-Sep-2022	/Cationic_system i5-+-t-freq	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	LANL2DZ 6-31G GENECP*	-3069.35074909; Eh
	16-Sep-2022	/Retention i5-Cl-trans-t-1-SP	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311++G* GENECP*	-3569.8374835; Eh
	16-Sep-2022	/MECP/MECP4/Cl MECP4Cl	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	LANL2DZ 6-31G GENECP*	-3219.99376506; Eh
	16-Sep-2022	/MECP/MECP5/Cat MECP5_+	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	LANL2DZ 6-31G GENECP*	-3069.34609742; Eh
	16-Sep-2022	/Retention/MECP5trans MECP5-Cl-trans-s-SP	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G* GENECP*	-3569.8256095; 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

Results 21-30 of 80 (Search time: 0.002 seconds).