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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Feb-2017	/ThS2(2+) ThS2(2+)_triplet_optimisation	Bandeira, Nuno	Molcas; v8.0.14-09-21	Single point	CASSCF; CASPT2	ANO-RCC	-
	28-Feb-2017	/ThS2(2+) ThS2(2+)_singlet_optimisation	Bandeira, Nuno	Molcas; v8.0.14-09-21	Single point	CASSCF; CASPT2	ANO-RCC	-
	28-Feb-2017	/ThS2(2+) ThS2(2+)_triangular	Bandeira, Nuno	Molcas; v8.0.14-09-21	Single point	HF	ANO-RCC	-
	17-Oct-2016	/Dimer/Al_Cl_I/Insertion/Extra/Int2_a/SOLV_Linear SOLV_Linear	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-2869.02702407; Eh
	17-Oct-2016	/Dimer/Al_Cl_I/Insertion/Extra/Scans/Scan2/Decoordination Decoordination	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-31G*	-2868.26396992; 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/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/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/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_Cl/Reactants/Dimer Dimer	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-2359.08115893; Eh

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