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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
31-Jan-2022	/Cluster_(O) IS_Co-OOH_Cluster_(O)	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UTPSSh	DEF2TZVP DEF2SVP GEN	-3727.57156119; Eh
4-Sep-2023	TSF2-3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-1100.65555690; Eh
28-Jul-2021	Nb6O19_2H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-8.99111772; Eh
28-Jul-2021	Nb5O16_1H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-7.52311255; Eh
28-Jul-2021	Nb6O19_1H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-8.95366299; Eh
28-Jul-2021	Nb5O16_0H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-7.44426849; Eh
23-Feb-2021	Fe-s_4CO	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1955.89882231; eV
23-Feb-2021	Fe-i	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1907.54344723; eV
23-Feb-2021	Fe-s	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1906.75157252; eV
31-Jan-2022	/Cluster_(O) LS_Co-H2O_Cluster_(O)	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UTPSSh	DEF2TZVP DEF2SVP GEN	-3653.14586883; Eh

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