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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-May-2019	CP-1Pd-i20	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1111.90234178; eV
	6-May-2019	CP-2Pd-i14	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1100.22921065; eV
	21-Jun-2019	/B2O4(C2H4)2 TSiso	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-1269.50469352; Eh
	22-Feb-2020	TSXI_XIII	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3060.26419493; Eh
	31-Jul-2023	/M_P_SACs/M_sq_C4P2_C5P1/Cu_sq_C4P2_C5P1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-614.86536983; eV
	31-Jul-2023	/M_P_SACs/M_sq_C4P2_C5P1/Fe_sq_C4P2_C5P1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-620.00624828; eV
	31-Jul-2023	/M_P_SACs/M_sq_C4P2_C5P1/Fe_sq_C4P2_C5P1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-619.36552810; eV
	30-Jan-2019	/Gas_Opt/B3LYP/Reactants/CO2/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-188.6434599; Eh
	6-May-2019	CP-1Pd-i26	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1125.08054441; eV
	6-May-2019	CP-1Pd-i21	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1119.76980131; eV

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