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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Jul-2023	pristine-4xN6-pristine-4xN6-7.38_19	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1947.68330257; eV
	25-Jun-2024	/Intermediates/Au/110 C8H10_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-330.75364191; eV
	25-Jun-2024	/Intermediates/Rh/110 C4H4S	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-547.73097586; eV
	25-Jun-2024	/Intermediates/Cu/111 C2H2O2_2	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	14-Jun-2024	/Au144_clusters/Au144 Au143Cus_SR-SR_CO2	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1948.16137397; eV
	14-Jun-2024	/Au144_clusters/Au144 Au143Cus_SR-SR_H	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Single point	DFT	-	-1928.56679332; eV
	14-Jun-2024	/Au144_clusters/Au144 Au143Cus_SR-SR_COOH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-
	1-Jul-2023	pristine-3xN6-Ru-4xN6-8.72_21	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1968.11534425; eV
	1-Jul-2023	pristine-3xN6-Ru-4xN6-8.37_20	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1968.06810784; eV
	19-Mar-2026	/PTaW P01Ta02W07O31-2H-iso-286560	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-13.48770754; Eh

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