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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	7-Mar-2023	TS_II-III	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	6-31G(D,P) SDD GEN	-1901.27557418; Eh
	7-Mar-2023	Int-I	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D,P) SDD GEN	-1901.31652287; Eh
	14-Feb-2022	/intermediates-electric-field Cu(111)-6x6-2CO-E-n01	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-545.83949536; eV
	14-Feb-2022	/intermediates-electric-field Cu(711)-1x6-Clean-E-n03	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-338.36062146; eV
	7-Mar-2023	/110/surf_vac/pris/adsorbates on_ce-hno-fill_vac-horizontal-1	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-584.54398081; eV
	7-Mar-2023	/110/surf_vac/neighboring/mos2 adsorbates-on_vac-hno-o	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-593.08188306; eV
	7-Mar-2023	/110/surf_vac/pris/adsorbates on_ce-no-fill_vac-diagonal-o	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-580.17569275; eV
	7-Mar-2023	/110/surf_vac/pris/adsorbates on_ce-2vacs-no-n-ver	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-586.09135739; eV
	7-Mar-2023	/110/surf_vac/pris/adsorbates on_ce-no-fill_vac-o	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-580.32562400; eV
	7-Mar-2023	/110/surf_vac/pris/2vacs adsorbates-on_vac-o2	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-572.60442122; eV

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