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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/vacuum/ligands bpinb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-253.952159707; Eh
	9-Nov-2018	/vacuum/metal_frag alcl3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-1623.22955670; Eh
	9-Nov-2018	/vacuum/ligands sih3-b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-291.282732471; Eh
	9-Nov-2018	/vacuum/ligands omeb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-115.110614294; Eh
	9-Nov-2018	/vacuum/ligands cob3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-113.315226395; Eh
	9-Nov-2018	/vacuum/metal_frag kb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	sdd	-28.1499548899; Eh
	28-Mar-2019	L-Cysteine_crystal	Morales-Vidal, Jordi	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	DFT	-	-322.72283292; eV
	28-Mar-2019	L-cysteiene_gas_phase	Morales-Vidal, Jordi	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	DFT	-	-79.07512475; eV
	28-Mar-2019	/Au_facets (100)	Morales-Vidal, Jordi	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	DFT	-	-221.73654385; eV
	28-Mar-2019	Au_bulk	Morales-Vidal, Jordi	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	DFT	-	-15.48154533; eV

Results 25751-25760 of 103928 (Search time: 0.014 seconds).