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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
17-Oct-2016	/Dimer/Al_Cl_I/Poly/Int_p Int_p	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-3178.72789151; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Reactants/CAT/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-1179.51994782; Eh
17-Oct-2016	/Dimer/Al_Me_Cl/RO/Int1/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-2983.15044858; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Reactants/CO2 CO2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-188.535124368; Eh
13-Dec-2016	positivemodel_F	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	-	-
13-Dec-2016	fullcapsule_HCO3	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	-	-
31-Jan-2017	_1_Optimization_and_Frequencies	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBE1PBE	-	-1568.57414990; Eh
31-Jan-2017	_2constrained_TD-DFT	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE; TD-FC	-	-1568.90247784; Eh
13-Dec-2016	negativemodel_H2PO2	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	-	-
13-Dec-2016	negativemodel_B	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	-	-

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