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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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	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
	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
	8-Nov-2018	/water/complexes aq-ncswco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1125.1531729; Eh
	8-Nov-2018	/water/complexes aq-ncsircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1395.2069889; Eh
	8-Nov-2018	/water/complexes aq-ncsZrCl5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2839.8329474; Eh

Results 3121-3130 of 12842 (Search time: 0.005 seconds).