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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/ligands cchb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-76.7241292678; Eh
9-Nov-2018	/vacuum/ligands fenilclb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-691.216102400; Eh
9-Nov-2018	/vacuum/ligands ofenob3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-230.030582913; Eh
9-Nov-2018	/vacuum/ligands ch3-b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-39.8407462168; Eh
9-Nov-2018	/vacuum/ligands heb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-2.90704894476; Eh
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
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

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