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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Nov-2018	/water/complexes aq-h2sZrCl5_new	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2747.9871569; Eh
	8-Nov-2018	/water/complexes aq-h2szncl3_newfix2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2007.4846028; Eh
	23-Aug-2018	/ni3p2_ni2p/ts_methyl_but_ol ts_2_3_2	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-721.76095852; eV
	18-Sep-2019	screen_Au-keto2	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1975.11967990; eV
	15-Oct-2018	a_2-OPBE	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UOPBE	6-31+g(d)	-1400.02687052; Eh
	8-May-2017	Pd-4-09	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-283.50635653; eV
	22-Jun-2018	/molecules 1_propanol	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	PBE	-	-63.55931049; eV
	22-Jun-2018	/molecules hydroxypropanal	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	PBE	-	-62.08690912; eV
	8-May-2017	Pt-3-21	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Geometry optimization	-	-	-327.77680572; eV
	22-Jun-2018	/molecules acetaldehyde	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	PBE	-	-39.15772773; eV

Results 22051-22060 of 104508 (Search time: 0.014 seconds).