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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-1vac/Zn-subsurf-m-ZnZrOx-1vac m7-m-ZnZrOx-vac-ss-3	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-432.18829488; eV
30-Sep-2021	/Water/adducts_water/add_ch3oTs ch3Ts-nch33_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	-	6-311+G(D)	-1109.39353896; Eh
7-Mar-2024	SP_TSA12	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) LANL2DZ GENECP	-516.8583954; Eh
15-May-2020	H2Mo7O23	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
15-May-2020	HMo7O23	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
15-May-2020	Mo7O23	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
10-Jan-2020	HC_OCO2_n1_PM6_tol	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-0.266721812987; Eh
10-Jan-2020	HC_OCO2_n2_PM6_pca	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-0.285967301769; Eh
10-Jan-2020	PCa_TMA_PM6_pca	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-0.288804162411; Eh
10-Jan-2020	Reac_PM6_pca	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-0.236977215256; Eh

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