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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-Mar-2022	c100_surf-peroxo-cov_075-geo_opt-xps-o34	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-529.55335056; eV
	3-Mar-2022	c100_surf-peroxo-cov_075-geo_opt-xps-o32	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-529.70135470; eV
	29-Sep-2021	/AIMD Au(111)-3sqrt3x3sqrt3-Li-H2O-AIMD-it-1	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1417.66572430; eV
	29-Sep-2021	/AIMD Au(111)-3sqrt3x3sqrt3-Nd-CO2-AIMD-it-2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1422.08746070; eV
	29-Sep-2021	/AIMD Au(111)-3sqrt3x3sqrt3-Nd-CO2-AIMD-it-3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1421.98856093; eV
	29-Sep-2021	/AIMD Au(111)-3sqrt3x3sqrt3-H-H2O-AIMD-it-1	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1416.95721609; eV
	25-Jun-2024	/Intermediates/Zn/10m10 N_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	29-Sep-2021	/AIMD Au(111)-3sqrt3x3sqrt3-Li-CO2-AIMD-it-1	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1424.32134205; eV
	29-Sep-2021	/AIMD Au(111)-3sqrt3x3sqrt3-Li-H2O-AIMD-it-2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1417.30498885; eV
	1-Mar-2022	Rh-3O-2Ce3-29_33	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-857.56305336; eV

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