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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Nov-2021	imme2nme2b3lyp	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G GENECP*	-383.457469331; Eh
	20-Nov-2021	simnh2-pdph3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31+G SDD GENECP*	-698.545399667; Eh
	20-Nov-2021	simnet2-antib3lyp	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G GENECP*	-384.664749308; Eh
	7-Jun-2022	Ru-OH-H_3xN5	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1320.92991279; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Al-Ref-2-t-1261-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1376.78361470; eV
	20-Nov-2021	simnet2-anti-oso3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-700.368368251; Eh
	20-Nov-2021	simnet2-anti-oso3_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-700.6524973; Eh
	20-Nov-2021	pyrazc3nh2-zrcl5_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-2574.7941194; Eh
	20-Nov-2021	pyrazc3nh2-zrcl5	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-2574.69557427; Eh
	20-Nov-2021	simnh2-pdph3_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-698.5575774; Eh

Results 63111-63120 of 104471 (Search time: 0.038 seconds).