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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-2Pd-i38	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1108.88838102; eV
	16-Jul-2018	/Ru-PMe-OAc-Cl I1m	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	sdd; 6-31+g*	-1899.58244705; Eh
	16-Jul-2018	/Ru-PMe-OAc-Cl I4m	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	sdd; 6-31+g*	-1976.16639617; Eh
	16-Jul-2018	/Ru-PMe-OAc-Cl I3m	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	sdd; 6-31+g*	-1667.79712378; Eh
	16-Jul-2018	/Ru-PMe-OAc-Cl 7m	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	sdd; 6-31+g*	-1898.38970278; Eh
	9-Nov-2018	/vacuum/complexes pcl3nbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2002.71677592; Eh
	24-Jul-2020	Mo7O23_2H_BP	Petrus, Enric	ADF; 2019	Geometry optimization	BP86	TZP	-9.21515536; Eh
	24-Jul-2020	Mo7O24_0H_BP	Petrus, Enric	ADF; 2019	Geometry optimization	BP86	TZP	-9.81590076; Eh
	2-Aug-2018	MDsnap_trimer3_2460	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2222.98872077; eV
	26-Mar-2018	TS-A6	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex	Frequencies	PBE	-	-633.19987741; eV

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