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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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	I4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31g(d); sdd	-751.729896739; 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
	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 C4H6toC4H7T	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-330.69518792; eV
	23-Jul-2018	/1butyne/Pt/100/1H C4H6toC4H7T	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-304.06699829; eV
	6-Sep-2018	Al3+-AB-peptide_AMBER98SB	Funes-Ardoiz, Ignacio	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	ONIOM; B3LYP; --mm	-	-1083.14180437; 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

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