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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
24-Jul-2020	MoO3_3H2O_watercluster	Petrus, Enric	ADF; 2019	Single point	PBE	TZP	-
5-May-2020	XPS-6L-ox-Cu-2p-438	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2188.33722407; eV
24-Jul-2020	H2O	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
18-Feb-2021	/Methanol tBuOH	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-233.682397823; Eh
19-Jan-2022	/surface-strain Ni(100)-3x3-strained-20-OH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-346.99843009; eV
28-May-2022	/CuAg Ag(711)-3x3-OH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-133.98484132; eV
28-May-2022	/CuAg Ag(711)-3x3-CH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-133.97209529; eV
30-Sep-2021	/DCM/adducts_DCM/add_ch3i ch3i-cl_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-511.716511041; Eh
24-Jul-2020	Mo7O23_1H_BP	Petrus, Enric	ADF; 2019	Geometry optimization	BP86	TZP	-9.26932406; Eh
24-Jul-2020	Mo4O13_1H_BP	Petrus, Enric	ADF; 2019	Geometry optimization	BP86	TZP	-5.19111699; Eh

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