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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Aug-2020	/Ni_dppf_alkyl/Ni_Cl_CHMePh_dppf G16_SP_BB_Benzene	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D,P) GENECP	-5538.4161037; Eh
	25-Aug-2020	/Ni_dppf_alkyl/NiIHdppf G16_SP_BB_Benzene	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D,P) GENECP	-4779.8112573; Eh
	25-Aug-2020	/Ni_dppf_alkyl/PhCH2CH2Br G16_SP_BB_Benzene	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D,P) GENECP	-2884.5356709; Eh
	18-Feb-2021	/Butanone Py	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-248.262727042; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3oTs ch3Ts-i_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-946.446908710; Eh
	24-Jan-2020	/opt_freq/Pt/CH3Br bri	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-221.33223188; eV
	24-Jan-2020	/opt_freq/Pt/CH3 hcp2	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-219.08574325; eV
	24-Jan-2020	/opt_freq/Pt/CH3 fcc1	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-219.39496517; eV
	24-Jan-2020	/opt_freq/Rh/Br top	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-228.78671911; eV
	25-Aug-2020	/Ni_dppf_alkyl/Ni_Cl_dppf_open-dppf_+_PhCH2CH2_rad G16_SP_BB_Benzene_triplet	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	6-311+G(D,P) GENECP	-8797.8335896; Eh

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