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Showing results 13323 to 13342 of 63063 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
17-Oct-2016	/Dimer/Al_Cl_I/Insertion/Extra/Scans/Scan_l Scan_l	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-31G*	-2868.26952266; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Insertion/Extra/Scans/Scan_l/ScanSum ScanSum	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-31G*	-2868.27185339; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Insertion/Extra/TS_chelate TS_chelate	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G**	-2868.95320962; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Insertion/Extra/TS_isom TS_isom	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G**	-2868.96473334; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Insertion/Extra/TS_isom/SOLV_TS SOLV_TS	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-2869.02239732; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Insertion/Int2 Int2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-2868.96703593; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Insertion/Int2/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-2869.02077179; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Insertion/Int3 Int3	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-2868.96697119; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Insertion/Int3/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-2869.02910403; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Insertion/TS2 TS2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G**	-2868.96548881; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Insertion/TS2/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-2869.01907915; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Insertion/TS3 TS3	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G**	-2868.95321016; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Insertion/TS3/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-2869.01312315; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Poly/Carbonate_2CO2 Carbonate_2CO2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-3367.27346977; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Poly/Carbonate_2CO2/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-3367.33084314; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Poly/Extra/Break Break	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-31G*	-3177.92906569; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Poly/Extra/Break/Sum Sum	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-31G*	-3177.94414600; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Poly/Extra/Break/Sum/Freq Freq	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB97D3	6-31G*	-3177.92241249; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Poly/Extra/IC_p_isom IC_p_isom	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-3178.76516894; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Poly/Extra/ICp1 ICp1	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-31G*	-3021.99232194; Eh

Showing results 13323 to 13342 of 63063 < previous next >