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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Oct-2016	/Dimer/Al_Cl_Cl/Poly/TS_p TS_p	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G**	-3182.27474023; Eh
	17-Oct-2016	/Dimer/Al_Cl_Cl/Insertion/TS3 TS3	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G**	-2872.52326099; Eh
	1-Dec-2017	/Racemization/Ep_Alk Ep_Alk	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-267.772995968; Eh
	17-Oct-2016	/Monometallic/Product Product	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-1999.14769364; Eh
	26-Oct-2017	/THF TS-4-5-Br-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-1797.82233890; Eh
	17-Oct-2017	/Adsorption/ni/3x3/co f	Li, Qiang	vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex	Geometry optimization	-	-	-212.06239067; eV
	17-Oct-2017	/Adsorption/ni/3x3/h b	Li, Qiang	vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex	Geometry optimization	-	-	-199.07720965; eV
	17-Oct-2016	/Dimer/Al_Me_Cl/Poly/Int_p Int_p	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-3481.39914022; Eh
	17-Oct-2016	/Dimer/Al_Cl_Cl/Insertion/Int2/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-2872.59285755; Eh
	17-Oct-2016	/Dimer/Al_Me_Cl/Poly/Product Product	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-3481.40751989; Eh

Results 8871-8880 of 103542 (Search time: 0.009 seconds).