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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Nov-2021	simnme2-zrcl5	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-2654.57328105; Eh
	7-Jun-2022	Ru_3xN5_Pt-H_4xN6_4A	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1291.27816712; eV
	7-Jun-2022	Ru-H_3xN5_Pt_4xN6_4A	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1292.42433908; eV
	30-Jun-2023	Ru-3xN6-Ru-4xN6-6.77_11	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1976.00859384; eV
	7-Jun-2022	Ru_3xN5_Ru-H_4xN6_4A	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1294.60283884; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Mg-Ref-2-t-1661-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1386.45140795; eV
	20-Nov-2021	imme2nme2-zrcl5_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-2732.1065861; Eh
	20-Nov-2021	imnph2-incl2	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-1610.54358843; Eh
	20-Nov-2021	imnph2-oso3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-1004.08078033; Eh
	20-Nov-2021	simnme2-incl2_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-1228.3205735; Eh

Results 63681-63690 of 104471 (Search time: 0.038 seconds).