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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	11-Feb-2022	TpBr3CuNH_v3	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-1886.67273111; Eh
	20-Nov-2021	pyc4nh-pdph3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-719.363082267; Eh
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Nd-Ref-2-t-1881-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1382.16932473; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-t-1441-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1405.10214841; eV
	4-Aug-2022	/Sampling Pt-2O-bulkvac-3ce3-pos_32_33_34-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-849.45064207; eV
	26-Feb-2024	ch4_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-40.5281681668; Eh
	20-Nov-2021	pyc4-3-5-me2nh-pdhph32	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-1141.58650077; Eh
	31-Jul-2023	/M_S_SACs/M_sq_C5S4/Au_sq_C5S4 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-621.84389936; eV
	30-Jun-2023	Ru-3xN6-pristine-3xN6-2.84_01	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1976.67137242; eV
	30-Jun-2023	Ru-3xN6-Ru-4xN6-8.72_21	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1975.96885581; eV

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