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Showing results 4576 to 4595 of 24578 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
17-Oct-2016	/Dimer/Al_Cl_I/Poly/Int_p/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-3178.78763403; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Poly/Product Product	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-3178.73330491; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Poly/Product/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-3178.78844146; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Poly/Scans/Scan/Freq Freq	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB97D3	6-31G*	-3177.86857681; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Poly/Scans/Scan2 Scan2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-31G*	-3177.94262806; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Poly/Scans/Scan2/Sum Sum	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-31G*	-3177.93054392; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Poly/Scans/Scan2/Sum/Freq Freq	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB97D3	6-31G*	-3177.92202572; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Poly/Scans/Scan2/Sum/Freq/FAIL FAIL	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB97D3	6-31G*	-3177.92698911; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Poly/Scans/Scan2/Sum/Freq/FAIL/Opt Opt	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	-	6-31G*	-3177.95239751; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Poly/Scans/Scan2/Sum/Freq/FAIL/Opt2 Opt2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	-	6-31G*	-3177.95455581; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Poly/Scans/Scan2/Sum/Freq/FAIL/Opt_fr Opt_fr	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-31G*	-3177.92698916; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Poly/Scans/Scan2/Sum/Freq/Fr Fr	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-3178.70375075; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Poly/Scans/Scan_isom Scan_isom	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-31G*	-3177.93879761; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Poly/TS_p TS_p	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G**	-3178.70340236; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Poly/TS_p/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-3178.76004847; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Poly/TS_p_ TS_p_	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G**	-3178.71847352; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Poly/TS_p_/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-3178.77339186; 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_Cl_I/Reactants/CHO CHO	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-309.725460839; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Reactants/CHO/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	-	-309.728908968; Eh

Showing results 4576 to 4595 of 24578 < previous next >