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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Aug-2022	/Sampling pris-2O-bulkvac-2ce3-pos_29_35-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-843.50616359; eV
	4-Aug-2022	/Sampling pris-2O-bulkvac-2ce3-pos_28_31-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-843.71707656; eV
	4-Aug-2022	/Sampling pris-2O-bulkvac-2ce3-pos_28_32-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-843.50861089; eV
	4-Aug-2022	/Sampling pris-2O-bulkvac-2ce3-pos_29_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-843.44426277; eV
	4-Aug-2022	/Sampling pris-2O-bulkvac-2ce3-pos_29_30-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-843.45106595; eV
	26-Feb-2024	i-ch3-aupme3-ch3_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G SDD GENECP*	-688.217276464; Eh
	4-Aug-2022	/Sampling Au-4O-surfvac-3ce3-pos_31_32_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-847.18110186; eV
	4-Aug-2022	/Sampling Au-4O-surfvac-3ce3-pos_28_32_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-847.26273176; eV
	4-Aug-2022	/Sampling Au-4O-surfvac-3ce3-pos_28_29_31-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-847.16631815; eV
	4-Aug-2022	/Sampling Au-4O-surfvac-3ce3-pos_30_33_35-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-847.04350677; eV

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