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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-1vac/Zn-subsurf-m-ZnZrOx-1vac m7-m-ZnZrOx-vac-s-14	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-431.59277123; eV
	5-May-2020	6L-red-2-CO-site-27	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1859.28098931; eV
	31-Jan-2020	Fe-t	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1903.81001373; eV
	3-May-2020	monomer_2pyr_spinorbit	Petrus, Enric	ADF; 2016	Single point	SAOP	TZP	-
	3-May-2020	3_u2o3oh_4py	Petrus, Enric	ADF; 2016	Geometry optimization	PBE	TZP	-
	3-May-2020	uo2_no3_oh_2py	Petrus, Enric	ADF; 2016	Geometry optimization	PBE	TZP	-
	3-May-2020	1ts_h2	Petrus, Enric	ADF; 2016	Transition state	PBE	TZP	-
	30-Sep-2021	/Water/TS_water ch3och3-oh-ts_6311+Gd180	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	-	6-311+G(D)	-230.991759919; Eh
	5-May-2020	4R-red-(Oₛₛ)OCCO-site-2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1872.69227085; eV
	5-May-2020	6L-red-(Oₛₛ)OCCO-site-6	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1860.00189896; eV

Results 18811-18820 of 106048 (Search time: 0.01 seconds).