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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jul-2018	/Single-atom_Pt_CeO2/Pt-4O Pt++4O_(28,31)	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-857.30442088; eV
	23-Jul-2018	/Single-atom_Pt_CeO2/Pt-4O Pt++4O_(28,34)	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Geometry optimization	DFT	-	-857.12320226; eV
	23-Jul-2018	/Single-atom_Pt_CeO2/Pt-4O Pt++4O_(28,33)	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-857.14999146; eV
	4-Jan-2022	/Starting_Materials/opt/Single_Points Co(DPEPhos)Cl2_doublet_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-3213.0274864; Eh
	28-May-2022	/AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-NiAl-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-374.34858202; eV
	11-Apr-2021	/Diels_Alder add-ma9-ma-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-958.430160074; Eh
	30-Sep-2021	/Water/TS_water ch3cf3-i-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-389.142715950; Eh
	2-Aug-2018	MDsnap_dimer2_1120	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2219.11857564; eV
	8-May-2019	/MnN4 MnN4-CO2H	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-678.81222256; eV
	18-Sep-2019	/F2F_20th-September-2019_ETH/au_metal_ads TDA_ads_Au_111	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-348.56255835; eV

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