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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
12-Mar-2022	b110_surf-peroxo-cov_075-geo_opt-xps-o51	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-725.25788704; eV
3-Mar-2022	c100_surf-peroxo-cov_100-pt_ads	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-404.03191239; eV
29-Jul-2021	V08O24_0H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-10.62738481; Eh
29-Jul-2021	V05O16_0H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-6.98742667; Eh
29-Jul-2021	Ta2O7_1H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-3.31690361; Eh
29-Jul-2021	Ta2O7_2H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-3.34143609; Eh
1-Oct-2021	Cu_F_9BBN_pCF3styr	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	TZVP	-3886.99348969; Eh
1-Jun-2022	Pt_2xN6_2xC	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1318.50650729; eV
1-Jun-2022	Pt_1xN6_3xC	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1318.32385422; eV
1-Jun-2022	Pt_2xN5+2xN6	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1297.23403634; eV

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