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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Sep-2023	bmkSP_TSH1-4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBMK	6-311+G(D,P) SDD GENECP	-1138.8056195; Eh
	23-Sep-2022	/R_PhBpin/large_basis_sets mmCF3-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1160.1354985; Eh
	23-Sep-2022	/R_PhBpin/large_basis_sets ptBu-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-643.1415608; Eh
	23-Sep-2022	/R_PhBpin/large_basis_sets pOMe-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-600.3928257; Eh
	23-Sep-2022	/R_PhBpin/large_basis_sets mF-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-585.0981139; Eh
	30-Jun-2023	/MgO/100/clean clean	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-387.15325800; eV
	27-Sep-2022	fe4co4_Cs	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	GEN	-14903.7247164; Eh
	30-Jun-2023	Ni-3xN6-Ni-3xN6-4.26_03	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1979.72435356; eV
	30-Jun-2023	Ni-3xN6-Ni-3xN6-2.84_01	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1981.92486009; eV
	26-Dec-2022	/NLE LCu2W2OTf2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) LANL2DZ GENECP	-3345.50720155; Eh

Results 24991-25000 of 100175 (Search time: 0.019 seconds).