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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
18-Jul-2018	I2_TpAg	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g; lanl2dz*	-4222.22973916; Eh
18-Jul-2018	P1	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g; lanl2dz*	-4608.22917600; Eh
18-Jul-2018	P2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D	6-31g; lanl2dz*	-4647.51422901; Eh
18-Jul-2018	P6	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D	6-31g; lanl2dz*	-4686.80160107; Eh
18-Jul-2018	methane	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g*	-40.4888420983; Eh
18-Jul-2018	S1	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D	6-31g; lanl2dz*	-4647.51622365; Eh
18-Jul-2018	T1	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D	6-31g; lanl2dz*	-4686.80321249; Eh
9-Nov-2018	/vacuum/complexes pcl3mno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2051.63296387; Eh
9-Nov-2018	/vacuum/complexes pcl3k	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+g; sdd*	-1750.15031945; Eh
9-Nov-2018	/noDisp/complexes sin-shconh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-826.9881575; Eh

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