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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-May-2024	/Profiles/Pd₂-mpg-C₃N₄ H-VP-Pd₂-mpg-C₃N₄	Morales-Vidal, Jordi	vasp; 6.4.2; 20Jul23 (build Nov 03 2023 15:27:38) complex	N/A	DFT	-	-
	10-Sep-2024	Pt_NO3_2_1S_h_cl_scaffold	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2026.41573111; eV
	29-Jul-2024	TSF3b-chair	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) SDD GENECP	-1090.06130625; Eh
	29-Jul-2024	TSF3b-boat	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) SDD GENECP	-1090.05078234; Eh
	31-May-2024	/Profiles/Pd₁-mpg-C₃N₄ H-VPH-Pd₁-mpg-C₃N₄	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	31-May-2024	/Profiles/Pd₁-mpg-C₃N₄ VPH-Pd₁-mpg-C₃N₄	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	10-Sep-2024	Pt_NH3_2_keto4_h_cl_metal	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2000.72592766; eV
	6-Sep-2024	/M06L/Mo Mo01O04-0H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	31-May-2024	/H-adsorption H₂-Pd₂-mpg-C₃N₄	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	31-May-2024	/H-adsorption H₂-PdNP-mpg-C₃N₄	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-

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