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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	7-Jun-2024	/Reactivity sphere50-8-clean	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	2-Nov-2021	/CO2-protonation Au(111)-3sqrt3x3sqrt3-Al-3H2O-COOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-404.54757359; eV
	2-Nov-2021	/CO2-protonation Au(111)-3sqrt3x3sqrt3-Mg-3H2O-COOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-405.29503019; eV
	2-Nov-2021	/H3O-dissociation Au(111)-3sqrt3x3sqrt3-Cs-3H2O-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-389.47387016; eV
	2-Nov-2021	/H3O-dissociation Au(111)-3sqrt3x3sqrt3-Al-3H2O-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-385.59104008; eV
	2-Nov-2021	/H3O-dissociation Au(111)-3sqrt3x3sqrt3-Ba-3H2O-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Single point	DFT	-	-385.22651997; eV
	26-Feb-2024	ch3rh_complex_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G SDD GENECP*	-1253.52734567; Eh
	30-Jun-2023	Ru-3xN6-pristine-4xN6-8.89_22	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1966.06243525; eV
	30-Jun-2023	Ru-3xN6-pristine-4xN6-8.37_20	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1966.03461940; eV
	29-Sep-2025	/Single-points/PBE-111kp/Ovac_subsurface cl-o-iro2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Single point	DFT	-	-853.94863485; eV

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