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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	15-Mar-2021	/011_vacancies 6	Nikačević, Pavle	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1037.71584649; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Cs-Ref-1-t-1421-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1395.11633679; eV
	6-May-2019	CP-4Pd-i12	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1104.57313877; eV
	17-Jul-2019	COD	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G* GEN*	-312.015145030; Eh
	29-Feb-2016	Int4b-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-2652.71858804; Eh
	29-Feb-2016	TS4b-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB97D3	6-311G**	-2652.71469286; Eh
	29-Feb-2016	Int3b2-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-2652.74135845; Eh
	29-Feb-2016	Int4b-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-2652.73233618; Eh
	29-Feb-2016	Scan4b-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	-	6-31G*	-2651.97964347; Eh
	15-Mar-2021	/011_vacancies 2	Nikačević, Pavle	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1038.08784720; eV

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