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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-Hubbard 3O-doped-Ni(100)-3x3-Clean-U-5_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-219.50939127; eV
	19-Jan-2022	/benchmark-Hubbard 3O-doped-Ni(100)-3x3-Clean-U-3_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-297.02691061; eV
	19-Jan-2022	/benchmark-Hubbard 3O-doped-Ni(100)-3x3-Clean-U-1_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-387.90710668; eV
	28-May-2022	/CuAg Cu(111)-3x3-Ag-5-CH2CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-157.66501743; eV
	28-May-2022	/CuAg Cu(111)-3x3-Ag-5-OCHCH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-161.59444782; eV
	28-May-2022	/CuAg Cu(100)-3x3-Ag-5-CH2-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-154.67449149; eV
	28-May-2022	/CuAg Cu(100)-3x3-Ag-5-CH3-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-159.38166402; eV
	28-May-2022	/CuAg Cu(100)-3x3-Ag-5-CH-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-151.04148421; eV
	30-Sep-2021	/Water/adducts_water/add_ch3c6h5 ch3c6h5-Ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-1166.76546020; Eh
	19-Jan-2022	/benchmark-Hubbard 4O-doped-Ni(100)-3x3-Clean-PBE-no-U	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-393.43626574; eV

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