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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 Ni(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	-	-406.66025322; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons Ni(100)-3x3-CH2-CHCH2CH3-PBE	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-434.82882462; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons Ni(100)-3x3-CH2-CHCH2CH3-BEEF	Dattila, Federico	vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex	Geometry optimization	DFT	-	-354.83592986; eV
	28-May-2022	/CuAg Cu(111)-3x3-O-CHCH2CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-179.02267180; eV
	28-May-2022	/CuAg Cu(111)-3x3-COCO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-158.46280734; eV
	28-May-2022	/CuAg Cu(111)-3x3-COH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-146.79242032; eV
	30-Sep-2021	/DCM/adducts_DCM/add_ch3och2ch3 ch3och2ch3-cn_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-287.392765562; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3nch33 ch3nch33-i_6311+Gd_ch2cl2-3sp	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G GENECP*	-
	30-Sep-2021	/DCM/adducts_DCM/add_ch3nh2 ch3nh2-ph2_6311+Gd_ch2cl22	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	-	6-311+G(D)	-438.554922336; Eh
	19-Jan-2022	/benchmark-C4-hydrocarbons Ni(100)-3x3-CH2-C(CH3)2-revPBE	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-406.71229720; eV

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