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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 m8-m-ZnZrOx-vac-ss-2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-431.45892131; eV
	20-Feb-2024	/CsSnX3/CsSnCl3/Monoclinic PBE-SOC-HSE06	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:43:14) complex	Single point	DFT	-	-84.53555204; eV
	20-Feb-2024	/CsSnX3/CsSnCl3/Monoclinic PBEsol-HSE06	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:43:14) complex	Single point	DFT	-	-86.35907739; eV
	6-Aug-2020	/freq/intermediates/Rh/CHCl fcc	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-241.38566902; eV
	23-Feb-2021	Fe3_2CO	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1954.32696352; eV
	23-Feb-2021	Fe3_1CO	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1937.81193826; eV
	6-May-2019	DI-1Pd-i32	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1116.26116564; eV
	6-May-2019	DI-1Pd-i35	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1091.76972171; eV
	26-Aug-2024	geom137_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0117233; Eh
	30-Aug-2019	IntprevTS2Cu	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-311G* GEN*	-1905.05063646; Eh

Results 18551-18560 of 103542 (Search time: 0.013 seconds).