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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 3O-doped-Ni(100)-3x3-CHCH(CH3)2-U-6_3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-260.23634730; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 3O-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	-	-454.00914362; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 3O-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	-	-363.35008997; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 3O-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	-	-424.04312364; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH2CH(CH3)2-revPBE	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-427.51958433; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH2CH(CH3)2-PBE	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-457.15535905; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH2CH(CH3)2-BEEF	Dattila, Federico	vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex	Geometry optimization	DFT	-	-374.67106310; eV
	16-Oct-2020	/Au_Cp 6a-Au-alkyne	Armengol i Relats, Helena	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-
	19-Jan-2022	/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH2CH(CH3)2-U-5_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-297.45362602; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH2CH(CH3)2-U-6_3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-264.12233565; eV

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