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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-May-2021	/Relaxed_PES_Scans/4-ethoxybenzylium 4-ethyoxybenzylium_-_Coarse_PES_Scan	Ieritano, Christian	Orca; 4.2.1; RELEASE	Geometry optimization	-	def2-TZVPP	-424.55228638; Eh
	5-May-2021	/Relaxed_PES_Scans/4-isopropoxybenzylium OiPr_Fine_PES_Scan	Ieritano, Christian	Orca; 4.2.1; RELEASE	Geometry optimization	-	def2-TZVPP	-463.78469827; Eh
	5-May-2021	/Relaxed_PES_Scans/4-tertbutoxybenzylium OtBu_Benzylium_Coarse_PES_Scan	Ieritano, Christian	Orca; 4.2.1; RELEASE	Geometry optimization	-	def2-TZVPP	-503.19198901; Eh
	24-May-2023	Bulk	Mates Torres, Eric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex	Geometry optimization	DFT	-	-64.02986367; eV
	24-May-2023	Slab	Mates Torres, Eric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex	Geometry optimization	DFT	-	-173.12621619; eV
	2-Jun-2022	Au31_CeO2_state2	Bruix, Albert	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only	Geometry optimization	DFT	-	-1261.52613146; eV
	2-Jun-2022	CO_Au31_CeO2_state8	Bruix, Albert	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 17 2020 00:00:03) gamma-only	Geometry optimization	DFT	-	-1276.91003549; eV
	2-Jun-2022	CO_Au31_CeO2_state9	Bruix, Albert	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 17 2020 00:00:03) gamma-only	Geometry optimization	DFT	-	-1276.76575176; eV
	2-Jun-2022	CO_Au31_CeO2_state10	Bruix, Albert	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 17 2020 00:00:03) gamma-only	Geometry optimization	DFT	-	-1277.48195939; eV
	2-Jun-2022	CO_Au31_CeO2_state7	Bruix, Albert	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 17 2020 00:00:03) gamma-only	Geometry optimization	DFT	-	-1277.16045436; eV

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