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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 NiO(100)-3x3-CH2CH(CH3)2-BEEF	Dattila, Federico	vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex	Geometry optimization	DFT	-	-705.50390616; eV
	29-Jun-2020	i240102	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-158.48730808; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons NiO(100)-3x3-CH2CH(CH3)2-U-6_3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-805.42599728; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons NiO(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	-	-822.12224846; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons NiO(100)-3x3-CH2-CHCH2CH3-U-1_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-891.34706137; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons NiO(100)-3x3-CH2-CHCH2CH3-U-3_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-843.31930470; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons NiO(100)-3x3-CH2-CHCH2CH3-revPBE	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-746.71951573; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons NiO(100)-3x3-CH2-CHCH2CH3-BEEF	Dattila, Federico	vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex	Geometry optimization	DFT	-	-695.28434350; eV
	26-Aug-2024	geom7_nox_w5_nodisp_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-705.8865933; Eh
	16-Jan-2026	/FG_dataset/group2/zn/0001 zn-3611-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-110.06326428; eV

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