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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
4-Apr-2023	/CoFeIINO LS_Co(II)-OOH	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UTPSSh	DEF2TZVP DEF2SVP GEN	-3764.87058893; Eh
3-Apr-2023	/Bulk Pd	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-20.87370980; eV
26-Mar-2024	SP_L3TSA2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-2482.5799019; Eh
29-Jan-2024	Ti_TS2	Garay Ruiz, Diego	ADF;	Single point	PBE	TZ2P	-
31-Jul-2023	/M_P_SACs/M_sq_C5P1/Fe_sq_C5P1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-646.04372478; eV
31-Jul-2023	/M_P_SACs/M_sq_C5P1/Ni_sq_C5P1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-642.92928326; eV
9-Apr-2023	/Bulks Au-bulk	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-15.50155594; eV
5-Apr-2023	/Bulks Pd	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-20.85708658; eV
29-Jan-2024	Ta_Int1_Or	Garay Ruiz, Diego	ADF; 2016	Single point	PBE	TZ2P	-
29-Jan-2024	Ta_TS1_Or	Garay Ruiz, Diego	ADF; 2016	Transition state	PBE	TZ2P	-

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