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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
27-Jun-2023	SP_tsZ-F2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1819.3242559; Eh
2-Mar-2021	/Molybdenum/Mo9O38_19H Mo9O38_19H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
2-Mar-2021	/Molybdenum/Mo9O37_14H Mo9O37_14H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
2-Mar-2021	/Molybdenum/Mo8O35_15H Mo8O35_15H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
27-Jun-2023	prodFA-E	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-1222.26079693; Eh
29-Nov-2021	/Profiles/Au-In2O3 Au-In₂O₃-i12	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1090.31456629; eV
1-Oct-2021	Cu_hfib_CO2_m	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	TZVP	-3743.47096020; Eh
2-Mar-2021	/Tungsten/W5O16_2H W5O16_2H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-6.78697693; Eh
27-Jun-2023	E-A1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1670.85767620; Eh
2-Mar-2021	/Molybdenum/Mo9O37_18H Mo9O37_18H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-

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