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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Aug-2018	I4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31g(d); sdd	-751.729896739; 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
	6-Sep-2018	Al3+-AB-peptide_CHARMM22	Funes-Ardoiz, Ignacio	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	ONIOM; B3LYP; --mm	-	-1083.15553393; Eh
	6-Sep-2018	Al3+-AB-peptide_AMBER98SB	Funes-Ardoiz, Ignacio	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	ONIOM; B3LYP; --mm	-	-1083.14180437; Eh
	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
	23-Jul-2018	/1butyne/Pd/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	-	-296.69684773; eV
	23-Jul-2018	/1butyne/Pt/100/8H C4H7NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-331.47438415; eV
	23-Jul-2018	/1butyne/Pd/100/8H C4H8NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-298.02440995; eV

Results 26481-26490 of 104508 (Search time: 0.016 seconds).