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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
30-Aug-2018	SP_MECP_III_singlet	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	6-31g(d); sdd	-1038.07588574; Eh
30-Aug-2018	SP_MECP_III_triplet	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UBP86	6-31g(d); sdd	-1038.07588453; Eh
30-Aug-2018	nitrophenylazide	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31g(d)	-600.388598025; Eh
30-Aug-2018	H2O2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31g(d)	-151.550686192; Eh
30-Aug-2018	O2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UBP86	6-31g(d)	-150.327271826; Eh
30-Aug-2018	I3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31g(d); sdd	-828.167872685; Eh
30-Aug-2018	I2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31g(d); sdd	-616.970565543; Eh
30-Aug-2018	I1	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31g(d); sdd	-730.850341693; Eh
30-Aug-2018	PhCH2CH2Ph	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31g(d)	-541.925064860; Eh
30-Aug-2018	benzylalcohol	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31g(d)	-346.771318955; Eh

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