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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/ligands h2b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-1.17548241164; Eh
9-Nov-2018	/vacuum/ligands smeb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-438.126994622; Eh
9-Nov-2018	/vacuum/metal_frag auph3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-478.672096396; Eh
9-Nov-2018	/vacuum/ligands fenilno2b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-436.152282091; Eh
9-Nov-2018	/vacuum/metal_frag mno3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-329.506409368; Eh
9-Nov-2018	/vacuum/metal_frag znch3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-266.752838209; Eh
9-Nov-2018	/vacuum/ligands sime3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-409.249970933; Eh
9-Nov-2018	/vacuum/ligands ncsb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-491.113869344; Eh
9-Nov-2018	/vacuum/ligands sb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-398.036043169; Eh
9-Nov-2018	/vacuum/ligands piridinab3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-248.295400700; Eh

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