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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/Water/adducts_water/add_ch3nhcho ch3nhcho-sh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-608.237024722; Eh
	19-Jan-2022	/benchmark-Hubbard 1O-doped-Ni(100)-3x3-C-U-1_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-384.24043310; eV
	19-Jan-2022	/benchmark-Hubbard NiO(100)-3x3-Clean-U-6_3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-736.44995480; eV
	19-Jan-2022	/benchmark-Hubbard NiO(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	-	-752.73588696; eV
	19-Jan-2022	/benchmark-Hubbard 1O-doped-Ni(100)-3x3-C-PBE	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-384.02364197; eV
	19-Jan-2022	/benchmark-Hubbard 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	-	-783.56218306; eV
	30-Sep-2021	/Water/adducts_water/add_ch3cn ch3cn-och2ch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-287.402536250; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3cn ch3cn-oTs_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-1027.93441126; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3cn ch3cn-i_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-144.381141042; Eh
	30-Sep-2021	/Water/TS_water ch3ooh-ooh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-342.014954987; Eh

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