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Showing results 8440 to 8459 of 63196 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
16-Sep-2022	/Cationic_system TS45-+-t-2	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	LANL2DZ 6-31G GENECP*	-3069.31036871; Eh
16-Sep-2022	/Cationic_system TS56-+-s-2	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G GENECP*	-3069.36275786; Eh
16-Sep-2022	/Cationic_system/SP add-+-t-SP	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311++G* GENECP*	-3070.0445185; Eh
16-Sep-2022	/Cationic_system/SP i1-+-s-SP	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G* GENECP*	-2195.6444262; Eh
16-Sep-2022	/Cationic_system/SP i3-+-SP	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G* GENECP*	-3003.4102951; Eh
16-Sep-2022	/Cationic_system/SP i4-+-oss	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311++G* GENECP*	-2760.2657482; Eh
16-Sep-2022	/Cationic_system/SP i4-+-s-SP	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G* GENECP*	-2760.2608244; Eh
16-Sep-2022	/Cationic_system/SP i4-+-t-SP	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311++G* GENECP*	-2760.2698022; Eh
16-Sep-2022	/Cationic_system/SP i5-+-oss-2-N3-SP	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311++G* GENECP*	-3070.0922201; Eh
16-Sep-2022	/Cationic_system/SP i5-+-s-SP	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G* GENECP*	-3070.0918962; Eh
16-Sep-2022	/Cationic_system/SP i5-+-t-SP	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311++G* GENECP*	-3070.077441; Eh
16-Sep-2022	/Cationic_system/SP i6-+-SP	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G* GENECP*	-3070.1161943; Eh
16-Sep-2022	/Cationic_system/SP i7-+-SP	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G* GENECP*	-4187.6544063; Eh
16-Sep-2022	/Cationic_system/SP i9-+-SP	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G* GENECP*	-3313.1773492; Eh
16-Sep-2022	/Cationic_system/SP TS34-+-SP	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G* GENECP*	-3003.3881964; Eh
16-Sep-2022	/Cationic_system/SP TS45-+-oss-2-SP	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311++G* GENECP*	-3070.0379659; Eh
16-Sep-2022	/Cationic_system/SP TS45-+-s-SP	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G* GENECP*	-3070.0308368; Eh
16-Sep-2022	/Cationic_system/SP TS45-+-t-SP	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311++G* GENECP*	-3070.0391842; Eh
16-Sep-2022	/Cationic_system/SP TS56-+-s-SP	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G* GENECP*	-3070.0807128; Eh
31-Jul-2015	/CCSD_T/Butylamine/Reactants/Butylamine Bu-Amine	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RCCSD	-	-212.382774065; Eh

Showing results 8440 to 8459 of 63196 < previous next >