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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Jun-2023	Ru-3xN6-Ru-4xN6-6.99_13	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1975.79901377; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Nd-Ref-2-t-1501-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1382.32358024; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-t-1061-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1403.82001298; eV
	4-Aug-2022	/Sampling Pt-2O-bulkvac-3ce3-pos_30_32_35-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-849.35450739; eV
	4-Aug-2022	/Sampling Pt-2O-bulkvac-3ce3-pos_30_33_34-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-849.63737534; eV
	4-Aug-2022	/Sampling Pt-2O-bulkvac-3ce3-pos_30_34_35-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-849.49002752; eV
	4-Aug-2022	/Sampling Pt-2O-bulkvac-3ce3-pos_30_33_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-849.40516298; eV
	20-Nov-2021	pyc4nh-pdph3_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-719.3845407; Eh
	31-Jul-2023	/M_S_SACs/M_tr_C5S1/Rh_tr_C5S1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-653.17770255; eV
	31-Jul-2023	/M_S_SACs/M_tr_C5S1/Ru_tr_C5S1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-653.75231598; eV

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