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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
1-Oct-2021	atfms_9BBN_m	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	TZVP	-1192.26022305; Eh
2-Mar-2021	/Tungsten/W5O17_2H W5O17_2H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-7.42489847; Eh
2-Mar-2021	/Molybdenum/Mo9O38_14H Mo9O38_14H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
2-Mar-2021	/Molybdenum/Mo9O37_19H Mo9O37_19H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
2-Mar-2021	/Molybdenum/Mo7O31_12H Mo7O31_12H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
2-Mar-2021	/Molybdenum/Mo7O31_13H Mo7O31_13H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
2-Mar-2021	/Water/H4O2 H4O2	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
29-Nov-2021	/Profiles/Au-In2O3 Au-In₂O₃-i07	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1097.92866772; eV
20-Feb-2024	/FASnX3/FASnI3/Orthorhombic_Amm2 PBEsol-SOC-HSE06	Echeverria, Carlos	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex	N/A	DFT	-	-136.95061038; eV
29-Nov-2021	/Profiles/Ag-In2O3 Ag-In₂O₃-i35	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1112.97868416; eV

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