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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Feb-2018	A1_(A)	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	-	-	-355.74262677; eV
	20-Feb-2018	A2	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	-	-	-665.31417151; eV
	26-Jan-2017	2b	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-993.182776456; Eh
	26-Jan-2017	2c	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-992.511034350; Eh
	26-Jan-2017	3d	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-918.419547354; Eh
	4-Jan-2022	/Starting_Materials/opt/Single_Points Psyn_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GEN	-809.4031519; Eh
	4-Mar-2020	/singlet_triplet_mechanism/3ts_u2o4_4py 3ts_u2o4_4py	Petrus, Enric	ADF; 2016	Transition state	PBE	TZP	-
	18-Sep-2019	/F2F_20th-September-2019_ETH/au_metal_ads MC2_ads_Au_100	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-606.62182848; eV
	20-Feb-2018	A3	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	-	-	-665.34279435; eV
	20-Feb-2018	A4	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	-	-	-355.43437885; eV

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