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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 1O-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	-	-283.39972762; eV
	30-Sep-2021	/Water/adducts_water/add_ch3cn ch3cn-c6h5_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-364.557372005; Eh
	30-Sep-2021	/Water/ch3-EG_LG_water ch3i_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-51.3137916305; Eh
	30-Sep-2021	/DCM/TS_DCM ch3cf3-f-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-477.607393674; Eh
	29-Nov-2021	/References CH₃OH	Morales-Vidal, Jordi	vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex	Geometry optimization	DFT	-	-30.24319663; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons NiO(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	-	-783.56218285; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons NiO(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	-	-829.63304655; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons Ni(100)-3x3-Clean-revPBE	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-341.87105784; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons Ni(100)-3x3-Clean-PBE	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-368.75094723; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons Ni(100)-3x3-Clean-BEEF	Dattila, Federico	vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex	Geometry optimization	DFT	-	-289.90212216; eV

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