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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-Aug-2018	Cu(211)-Te-COOH	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-170.82359036; eV
	8-Nov-2018	/water/complexes aq-hauph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-479.5582204; Eh
	8-Nov-2018	/water/complexes aq-halcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-1624.0089748; Eh
	22-Jun-2018	/HP_13Propanediol TS_13propanediol_13propanediolH	Rellán, Marcos	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	PBE+U	-	-1147.13558883; eV
	22-Jun-2018	/molecules propanal	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	PBE	-	-55.77095647; eV
	22-Jun-2018	/molecules propylene	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	PBE	-	-48.75270504; eV
	3-Aug-2018	Cu(110)-H	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-106.58170163; eV
	8-Nov-2018	/water/complexes aq-hefeco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-580.1949533; Eh
	8-Nov-2018	/water/complexes aq-hecunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-369.7074095; Eh
	8-Nov-2018	/water/complexes aq-hefecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1047.1373142; Eh

Results 21041-21050 of 103542 (Search time: 0.015 seconds).