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Showing results 13283 to 13302 of 63047 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
17-Oct-2016	/Dimer/Al_H_I/Insertion/TS2/Scan Scan	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-31G*	-2695.71124437; Eh
17-Oct-2016	/Dimer/Al_H_I/Insertion/TS2/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-2696.49404773; Eh
17-Oct-2016	/Dimer/Al_H_I/Insertion/TS3 TS3	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G**	-2696.42923723; Eh
17-Oct-2016	/Dimer/Al_H_I/Insertion/TS3/FAIL FAIL	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	-	6-311G**	-2696.42361005; Eh
17-Oct-2016	/Dimer/Al_H_I/Insertion/TS3/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-2696.49492792; Eh
17-Oct-2016	/Dimer/Al_H_I/Poly/Dec_TS Dec_TS	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G**	-3006.18424930; Eh
17-Oct-2016	/Dimer/Al_H_I/Poly/Dec_TS/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-3006.24812290; Eh
17-Oct-2016	/Dimer/Al_H_I/Poly/IC_p IC_p	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-3006.19892079; Eh
17-Oct-2016	/Dimer/Al_H_I/Poly/IC_p/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-3006.25938288; Eh
17-Oct-2016	/Dimer/Al_H_I/Poly/Int_p Int_p	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-3006.19209497; Eh
17-Oct-2016	/Dimer/Al_H_I/Poly/Int_p/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-3006.25921744; Eh
17-Oct-2016	/Dimer/Al_H_I/Poly/Product Product	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-3006.20214293; Eh
17-Oct-2016	/Dimer/Al_H_I/Poly/Product/Frozen Frozen	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-3006.20208632; Eh
17-Oct-2016	/Dimer/Al_H_I/Poly/Product/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-3006.26477369; Eh
17-Oct-2016	/Dimer/Al_H_I/Poly/TS_p TS_p	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G**	-3006.16732138; Eh
17-Oct-2016	/Dimer/Al_H_I/Poly/TS_p/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-3006.23078843; Eh
17-Oct-2016	/Dimer/Al_H_I/Reactants/CAT CAT	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-1093.25062415; Eh
17-Oct-2016	/Dimer/Al_H_I/Reactants/CAT/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-1093.26408702; Eh
17-Oct-2016	/Dimer/Al_H_I/Reactants/CHO CHO	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-309.725460839; Eh
17-Oct-2016	/Dimer/Al_H_I/Reactants/CO2 CO2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-188.535124368; Eh

Showing results 13283 to 13302 of 63047 < previous next >