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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Oct-2020	Ni2-In2O3-i39	García Muelas, Rodrigo	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1126.94316504; eV
	16-Oct-2020	/Rh/TS_Va_VII MM3-27-cisdistal_int-to-CHDprod-TSopt_maxstep5	Armengol i Relats, Helena	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2905.20402067; Eh
	16-Oct-2020	/Rh/TS_Va_VIa MM3-26-cisdistal_int-to-ciscyclopropane-TSopt	Armengol i Relats, Helena	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2905.20487770; Eh
	16-Oct-2020	/Rh/TS_Va_Vb MM3-34-transdistal-to-cisdistal-TSopt_unfrozen	Armengol i Relats, Helena	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2905.18831489; Eh
	16-Oct-2020	/Rh/TScis_IV__VIc MM3-6-ciscyclopropanation-CHD-TSopt	Armengol i Relats, Helena	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2905.18019178; Eh
	28-May-2022	/CuAg Cu(100)-3x3-OH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-136.92572984; eV
	16-Oct-2020	/Rh/Va MM3-18-cis-distal-TS-LESS	Armengol i Relats, Helena	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-
	9-Oct-2020	Ni1-In2O3-i29	García Muelas, Rodrigo	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1122.23717110; eV
	9-Oct-2020	Ni2-In2O3-i20	García Muelas, Rodrigo	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1127.20194492; eV
	9-Oct-2020	Ni2-In2O3-i40	García Muelas, Rodrigo	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1112.38981031; eV

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