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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Ni/100 C4H9NO2_7	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-337.98062728; eV
	25-Jun-2024	/Intermediates/Au/100 C4H9NO_13	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-231.05023090; eV
	25-Jun-2024	/Intermediates/Ni/100 C2H4O	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-286.11318284; eV
	25-Jun-2024	/Intermediates/Au/100 CH3	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/Ru/0001 2424-2324	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-
	23-Jul-2025	/TiO2(110)/CxHyO2-3/Carbonic-acid/hollow_M5c-Obr config_2	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1119.45586472; eV
	19-Mar-2026	/PW P02W05O23-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-9.82427422; Eh
	19-Mar-2026	/PW P00W03O10-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-4.31341596; Eh
	19-Mar-2026	/PW P01W05O19-0H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-8.09484545; Eh
	26-Aug-2024	geom17_nox_w7_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-858.551323848; Eh

Results 75191-75200 of 104126 (Search time: 0.093 seconds).