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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
16-Jul-2018	/Ru-PMe-OAc-Cl TS-I4m-I5m	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	sdd; 6-31+g*	-1976.15000511; Eh
16-Jul-2018	/Ru-PMe-OAc-Cl TS-I4xm-5m	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	sdd; 6-31+g*	-1976.11817871; Eh
16-Jul-2018	/Ru-PMe-OAc-Cl TS-I3m-4m	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	sdd; 6-31+g*	-1667.78593920; Eh
24-Jul-2020	Mo7O24_1H_BP	Petrus, Enric	ADF; 2019	Geometry optimization	BP86	TZP	-9.81526108; Eh
24-Jul-2020	Mo8O26_0H_BP	Petrus, Enric	ADF; 2019	Geometry optimization	BP86	TZP	-10.46831636; Eh
22-Aug-2018	/ads_sn2_Co2_Cu2 ch3oh	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-469.13083049; eV
22-Aug-2018	/ads_sn2_Co2_Cu2 is	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-489.06121599; eV
8-May-2017	Ru-6-15	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	-	-	-345.37368272; eV
24-Jul-2020	Mo7O24_2H_BP	Petrus, Enric	ADF; 2019	Geometry optimization	BP86	TZP	-9.79581805; Eh
24-Jul-2020	Mo3O10_2H_B3LYP	Petrus, Enric	ADF; 2019	Frequencies	B3LYP	TZP	-

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