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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-May-2022	/CuAg Cu(111)-3x3-CH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-143.84216305; eV
	28-May-2022	/CuAg Cu(111)-3x3-CH3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-148.30137618; eV
	30-Sep-2021	/DCM/adducts_DCM/add_ch3nch33 ch3nch33-c6h5_6311+Gd_ch2cl2_1	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-311+G(D)	-446.076220060; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3nh2 ch3nh2-cn_6311+Gd_ch2cl22	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	-	6-311+G(D)	-188.875528231; Eh
	19-Jan-2022	/benchmark-C4-hydrocarbons Ni(100)-3x3-CH-C(CH3)2-revPBE	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-403.51481664; eV
	18-Feb-2021	/Toluene Reactive_Complex	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.400490765; Eh
	18-Feb-2021	/Toluene TS_Peroxo_Break	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.348649692; Eh
	18-Feb-2021	/Toluene TS_Decomp	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.506900928; Eh
	28-May-2022	/CuAg Cu(111)-3x3-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-144.26772190; eV
	28-May-2022	/CuAg Ag(111)-3x3-O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-99.47516768; eV

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