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Showing results 47848 to 47867 of 63063 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
27-Mar-2023	Q	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-6138.11473404; Eh
4-Sep-2023	Q1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-1139.98283685; Eh
4-Sep-2023	Q4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-1139.99244762; Eh
4-Sep-2023	Q7	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-1139.98422519; Eh
27-Mar-2023	Q_Int1	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-6567.76446316; Eh
6-Apr-2022	/Qmodel1 Qmodel1	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	DEF2TZVP	-3943.1579702; Eh
6-Apr-2022	/Qmodel2 Qmodel2	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	LANL2DZ	-3693.2432577; Eh
6-Apr-2022	/Qmodel3 Qmodel3	Segado, Mireia	ADF; 2019	Single point	BP86	TZP	-
29-Jan-2018	R	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d)	-650.403651087; Eh
27-Mar-2023	R	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-8390.90206863; Eh
4-Sep-2023	R1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-908.823279197; Eh
1-Apr-2022	r1	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) GENECP	-231.567089343; Eh
7-Jul-2020	R1s	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-9672.05337563; Eh
7-Jul-2020	R1t	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G SDD GENECP*	-9672.05725859; Eh
7-Jul-2020	R2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G GENECP*	-347.732015551; Eh
4-Sep-2023	R2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-908.828877823; Eh
1-Apr-2022	r2	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) GENECP	-409.451976868; Eh
4-Sep-2023	R3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-908.826320590; Eh
4-Sep-2023	R4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-908.820495275; Eh
4-Sep-2023	R5	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-908.875780935; Eh

Showing results 47848 to 47867 of 63063 < previous next >