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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_met_azido_cage_gd3bj	Nieto Rodríguez, Marc	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G(D)	-7184.3979015; Eh
	24-Mar-2023	io_met_cage_gd3bj	Nieto Rodríguez, Marc	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G(D)	-6131.4375591; Eh
	24-Mar-2023	io_ethynyl_gd3bj	Nieto Rodríguez, Marc	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G(D)	-399.6286539; Eh
	13-Oct-2025	/Pd/100/adsorption/CO opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-372.46470703; eV
	27-Mar-2023	B-Int5d	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-5296.36824168; Eh
	27-Mar-2023	B-Int6b	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-5296.38442261; Eh
	27-Mar-2023	B-Int5b	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-5296.36799115; Eh
	31-Jul-2023	/M_P_SACs/M_sq_C5P2_d1/Au_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	-	-636.40976274; eV
	31-Jul-2023	/M_P_SACs/M_sq_C5P2_d1/Ni_sq_C5P2_d1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-639.09524035; eV
	31-Jul-2023	/M_P_SACs/M_sq_C5P2_d1/Fe_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	-	-642.39235302; eV

Results 30061-30070 of 101953 (Search time: 0.018 seconds).