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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom150_nox_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-705.6371525; Eh
	6-Sep-2024	/PBE/Mo Mo02O07-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-2.98097751; Eh
	6-Sep-2024	/PBE/Mo Mo02O10-6H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-
	18-Jun-2024	/Transition_states/Cd/0001 2324-2222	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Cd/0001 2222-2121	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	16-Jul-2024	/M_Fe_N_din6_s_c3_024/Cd_Fe_N_din6_s_c3_024 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-608.69027754; eV
	23-Jul-2025	/TiO2(110)/CxHyS/Ethanethiol/top_M5c config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1126.95753924; eV
	13-May-2024	/Phosphomolybdates P01Mo11O39-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-16.21374610; Eh
	13-May-2024	/Phosphomolybdates P02Mo05O23-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-9.54073471; Eh
	18-Jun-2024	/Transition_states/Cd/0001 2621-2522	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-

Results 73361-73370 of 104128 (Search time: 0.044 seconds).