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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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	2_Garleek_MM3	Funes-Ardoiz, Ignacio	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	ONIOM; wB97XD; --mm; 'qmm	LANL2DZ; 6-31G*	-1350.87728548; Eh
	6-Sep-2018	2_ONIOM_UFF	Funes-Ardoiz, Ignacio	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	ONIOM; wB97XD; UFF	LANL2DZ; 6-31G*	-1350.86233600; 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
	30-Aug-2018	III_triplet	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UBP86	6-31g(d); sdd	-1038.09183999; Eh
	30-Aug-2018	III_singlet	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31g(d); sdd	-1038.07780368; Eh
	30-Aug-2018	IV	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UBP86	6-31g(d); sdd	-1114.52569421; Eh
	30-Aug-2018	II	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31g(d); sdd	-1147.60619471; Eh
	23-Jul-2018	/1butyne/Pt/100/8H C4H7NTtoC4H8NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-330.91161318; eV
	23-Jul-2018	/1butyne/Pd/100/8H C4H6toC4H7NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-297.23631723; eV

Results 13281-13290 of 104583 (Search time: 0.01 seconds).