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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/vacuum/ligands hb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-0.461816662560; Eh
	9-Nov-2018	/vacuum/ligands ob3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-74.8599698133; Eh
	6-Aug-2020	/freq/intermediates/Ag/CCl top	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-108.19360827; eV
	9-Nov-2018	/vacuum/ligands h2ob3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-76.4212295048; Eh
	9-Nov-2018	/vacuum/ligands clb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-460.271463404; Eh
	9-Nov-2018	/vacuum/ligands fb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-99.8588397317; Eh
	16-Jul-2018	Edge_N6@2N_AuCl	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2917.25491688; eV
	9-Nov-2018	/vacuum/ligands brb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	sdd	-13.4719946959; Eh
	16-Jul-2018	Edge_N6@CN_AuCl	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2915.87423880; eV
	16-Jul-2018	Edge_N6@2N_Au	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2912.67015651; eV

Results 24351-24360 of 103083 (Search time: 0.016 seconds).