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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
29-Jul-2021	Ta10O28_2H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-13.24359822; Eh
29-Jul-2021	Ta8O25_3H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-11.95325834; Eh
1-Oct-2021	CyCOO_Cs	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Structure	RB3LYP	TZVP DEF2SVP GEN	-444.265897647; Eh
1-Oct-2021	H_9BBN_dimer	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	TZVP	-677.780136551; Eh
1-Oct-2021	F_9BBN	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	TZVP	-438.229385723; Eh
1-Oct-2021	cyclohexene	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	TZVP	-234.744003538; Eh
31-Jan-2022	/Cluster_(O) LS_Co-OOH_Cluster_(O)	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UTPSSh	DEF2TZVP DEF2SVP GEN	-3727.58031727; Eh
25-Jun-2024	/Intermediates/Zn/10m10 CH4_4	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
4-Sep-2023	TSF1-4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-1100.65807433; Eh
2-Mar-2021	/Molybdenum/Mo3O10_0H Mo3O10_0H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-

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