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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Mar-2023	io_cl_azido_cage_gd3bj	Nieto Rodríguez, Marc	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G(D)	-10546.851516; Eh
	24-Mar-2023	io_ethynyl_cage_gd3bj	Nieto Rodríguez, Marc	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G(D)	-6616.2827007; Eh
	24-Mar-2023	io_cl_cage_gd3bj	Nieto Rodríguez, Marc	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G(D)	-9493.8906088; Eh
	26-Mar-2024	SP_SM3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) GEN	-925.5874196; Eh
	27-Mar-2023	B-Int4d	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-2588.13750216; Eh
	27-Mar-2023	M	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UBP86	6-31G SDD GENECP*	-3577.18336273; Eh
	27-Mar-2023	N	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-3695.77800951; Eh
	27-Mar-2023	L	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-2696.82887270; Eh
	31-Jul-2023	/M_P_SACs/M_sq_C5P2_d1/Os_sq_C5P2_d1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-643.28137444; eV
	31-Jul-2023	/M_P_SACs/M_sq_C5P2_d2/Au_sq_C5P2_d2 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-635.70298058; eV

Results 28751-28760 of 101953 (Search time: 0.02 seconds).