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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Feb-2021	/NitroMethane TS_Peroxo_Break	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.359716264; Eh
	19-Jan-2022	/surface-strain Ni(100)-3x3-strained-1-surface-energy	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-362.11196817; eV
	19-Jan-2022	/surface-strain Ni(100)-3x3-strained-0-surface-energy	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-362.90606410; eV
	19-Jan-2022	/surface-strain Ni(100)-3x3-strained-15-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-344.29479624; eV
	18-Feb-2021	/NitroBenzene CO2	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-188.577470441; Eh
	19-Jan-2022	/surface-strain Ni(100)-3x3-strained-20-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-336.37426284; eV
	19-Jan-2022	/surface-strain Ni(100)-3x3-strained-10-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-352.94127932; eV
	30-Sep-2021	/DCM/adducts_DCM/add_ch3sh ch3sh-och2ch3_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-593.312703290; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3sh ch3sh-nch33_6311+Gd_ch2cl2sp	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D)	-613.273670161; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3oh ch3oh-sh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-514.708587859; Eh

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