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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Jun-2024	/Transition_states/Zn/0001 2215-2101+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	23-Jul-2025	/TiO2(110)/Carbamate_esters/Carbamic-acid/top_Obr config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1124.47805347; eV
	6-Sep-2024	/PBE/AsMo As01Mo09O31-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-12.38966562; Eh
	25-Jun-2024	/Intermediates/Ag/100 C4H9N_9	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-200.55825388; eV
	25-Jun-2024	/Intermediates/Ir/100 C4H5N	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-461.05946573; eV
	25-Jun-2024	/Intermediates/Ir/100 C5H5N	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-470.52537512; eV
	25-Jun-2024	/Intermediates/Ir/100 C5H6	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-465.38631557; eV
	25-Jun-2024	/Intermediates/Ir/100 C6H6	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-475.50760380; eV
	25-Jun-2024	/Intermediates/Ni/100 H2O_2	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/Zn/0001 2222-2211+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-

Results 56551-56560 of 104126 (Search time: 0.034 seconds).