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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	7-Mar-2024	TSbB6	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1563.09950845; Eh
	16-Feb-2023	/M_S_din6_as_c3_235/Zn_S_din6_as_c3_235 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-605.70549472; eV
	26-Aug-2024	geom102_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0169793; Eh
	25-Jun-2024	/Intermediates/Ir/110 C4H8_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-664.99366559; eV
	4-Sep-2023	m06SP_TSQ4-7	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	6-311+G(D,P) SDD GENECP	-1139.4275961; Eh
	25-Jun-2024	/Intermediates/Ru/10m10 N	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Os/0001 2313-2213	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-bulk/c-ZnZrOx-bulk-1vac c-ZnZrOx-vac-b-ZnO-1	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-894.99491597; eV
	23-Nov-2022	/S_din4_x2_c1_b rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-593.02164489; eV
	23-Nov-2022	/S_din4_x2_c2_c rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-602.49239468; eV

Results 36121-36130 of 104583 (Search time: 0.023 seconds).