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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Aug-2022	/Sampling Pt-2O-bulkvac-3ce3-pos_30_31_35-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-849.44709786; eV
	4-Aug-2022	/Sampling Pt-2O-bulkvac-3ce3-pos_30_31_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-849.25512231; eV
	4-Aug-2022	/Sampling Pt-2O-bulkvac-3ce3-pos_30_32_33-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-849.31900646; eV
	25-Jun-2024	/Intermediates/Rh/100 C4H10N2_8	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-417.53313833; eV
	20-Nov-2021	pyc4nh-zrcl5_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-2596.8760925; Eh
	25-Jun-2024	/Intermediates/Ir/110 S_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Al-Ref-2-t-1601-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1376.53754140; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Al-Ref-2-t-1621-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1377.12240221; eV
	11-Feb-2022	TpBr3CuN_t_v1_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	DEF2TZVP DEF2QZVP GEN	-26380.0897482; Eh
	7-Jun-2022	Au-111-3x3-CO2-el-02-1e	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-46.81980207; eV

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