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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
31-Jan-2022	/Cluster_(O) HS_Co-OH_Cluster_(O)	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UTPSSh	DEF2TZVP DEF2SVP GEN	-3652.46227097; Eh
2-Mar-2021	/Tungsten/W04O15_0H W04O15_0H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-6.61835166; Eh
27-Jun-2023	SP_tsE-B2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-2016.2774135; Eh
27-Jun-2023	SP_tsZ-D3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1364.8602291; Eh
27-Jun-2023	E-F5	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1819.08911171; Eh
27-Jun-2023	tsBrot	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GENECP*	-2015.89928194; Eh
2-Mar-2021	/Molybdenum/MoO4_2H MoO4_2H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
2-Mar-2021	/Molybdenum/MoO4_1H MoO4_1H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
2-Mar-2021	/Tungsten/W1O6_8H W1O6_8H	Petrus, Enric	ADF; 2019	Single point	PBE	TZP	-
29-Nov-2021	/Profiles/Au-In2O3 Au-In₂O₃-i01	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1096.51632166; eV

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