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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Jan-2022	/benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CHCH(CH3)2-U-3_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-356.70868256; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CHCH(CH3)2-U-1_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-447.68472124; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CHCH(CH3)2-revPBE	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-418.20360363; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CHCH(CH3)2-PBE	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-447.44705830; eV
	30-Sep-2021	/DCM/adducts_DCM/add_ch3f ch3f-ncch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-311+G(D)	-314.332436355; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3f ch3f-och3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-255.034885465; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3f ch3f-i_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-151.364791414; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3f ch3f-oh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-215.724963233; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3f ch3f-f_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-239.811534028; Eh
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-3000-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1401.87476101; eV

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