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Browsing by Author Funes-Ardoiz, Ignacio

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
13-Jul-2018	15t	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-1383.56254280; Eh
19-Apr-2018	16	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D	6-311++G**	-1070.25883727; Eh
19-Apr-2018	17	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D	6-311++G**	-881.702948789; Eh
13-Jul-2018	17t	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-861.698599367; Eh
19-Apr-2018	18	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D	6-311++G**	-1819.30070720; Eh
13-Jul-2018	18t	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-1090.74468718; Eh
19-Apr-2018	19	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D	6-311++G**	-1819.31875289; Eh
13-Jul-2018	19t	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-1607.97369138; Eh
6-Sep-2018	1_Garleek_MM3	Funes-Ardoiz, Ignacio	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	ONIOM; wB97XD; --mm; 'qmm	LANL2DZ; 6-31G*	-1350.87027843; Eh
6-Sep-2018	1_ONIOM_UFF	Funes-Ardoiz, Ignacio	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	ONIOM; wB97XD; UFF	LANL2DZ; 6-31G*	-1350.86512279; Eh
26-Jan-2017	1a	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-1179.85402703; Eh
26-Jan-2017	1b	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G*	-1179.68076259; Eh
26-Jan-2017	1c	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-1255.43774291; Eh
26-Jan-2017	1c-OHadduct	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-1331.38646854; Eh
26-Jan-2017	1d	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-1331.40370840; Eh
26-Jan-2017	1e	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-1331.42934885; Eh
30-Apr-2019	1k	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-1363.3129165; Eh
30-Apr-2019	1k_Cl	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-1723.6973094; Eh
30-Apr-2019	1k_Ms	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-1132.190658; Eh
9-Jul-2019	1t	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311++G* GENECP*	-720.1485444; Eh

Showing results 21 to 40 of 532 < previous next >