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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Mar-2019	/Au_facets (110)	Morales-Vidal, Jordi	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	DFT	-	-257.10802636; eV
	28-Mar-2019	/Au_facets (111)	Morales-Vidal, Jordi	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	DFT	-	-226.96814030; eV
	9-Nov-2018	/vacuum/ligands piridinab3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-248.295400700; Eh
	9-Nov-2018	/vacuum/ligands fenilb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-231.608399085; Eh
	9-Nov-2018	/vacuum/ligands nchb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-93.4263281868; Eh
	9-Nov-2018	/vacuum/ligands shb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-398.824472150; Eh
	1-Dec-2017	/Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_CC TS_CC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2214.95562318; Eh
	1-Dec-2017	/Racemization/Prod_H Prod_H	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-456.933545631; Eh
	27-Jun-2023	SP_tsZ-G2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1100.750846; Eh
	16-Jul-2018	Edge_OH@CH_Au	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-3003.74065271; eV

Results 24991-25000 of 104445 (Search time: 0.016 seconds).