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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
28-Jul-2021	Ta4O12_1H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-5.64185413; Eh
28-Jul-2021	Ta5O14_1H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-6.56565112; Eh
28-Jul-2021	Ta5O14_0H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-6.57729082; Eh
28-Jul-2021	H3O	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-0.47246543; Eh
28-Jul-2021	H2O	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-0.52905636; Eh
31-Jan-2022	/MECP_Cluster_(O)/MECP_Co-O IS_Co-O_MECP_Cluster_(O)	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UTPSSh	DEF2TZVP DEF2SVP GEN	-3651.81737562; Eh
30-Sep-2021	/DCM/TS_DCM ch3ash2-cn-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2369.91164512; Eh
30-Sep-2021	/DCM/TS_DCM ch3ash2-f-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2376.94529926; Eh
1-Oct-2021	tfmvs	Jover Modrego, Jesús	Gaussian; 09; AS64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	TZVP	-814.007258548; Eh
1-Jun-2022	PtCl_1xN6_3xC	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1321.08799865; eV

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