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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Feb-2021	/NitroBenzene Py	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-248.263243694; Eh
	19-Jan-2022	/surface-strain Ni(100)-3x3-strained-2-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-366.67092828; eV
	19-Jan-2022	/surface-strain Ni(100)-3x3-strained-3-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-365.33338415; eV
	30-Sep-2021	/DCM/adducts_DCM/add_ch3och3 ch3och3-c6h5_6311+Gd_ch2cl2sp	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D)	-386.829415235; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3sh ch3sh-nhcho_6311+Gd_ch2cl2sp	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D)	-608.196664657; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3och3 ch3och3-f_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-255.093970584; Eh
	5-May-2020	4T-red-2-CO-site-12	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1872.99601973; eV
	18-Feb-2021	/NitroBenzene Reactive_Complex	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.405000972; Eh
	18-Feb-2021	/NitroBenzene TS_Peroxo_Break	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.361173762; Eh
	19-Jan-2022	/surface-strain Ni(100)-3x3-strained-5-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-362.24126487; eV

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