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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Sep-2024	/PBE/Ta Ta08O25-3H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-11.95325834; Eh
	25-Jun-2024	/Intermediates/Ni/100 C3H7NO	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-314.88309859; eV
	18-Jun-2024	/Transition_states/Ru/0001 2322-2222	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Improved Dimer Method	DFT	-	-
	25-Apr-2024	/Ag/cluster_calcs/Cs/7_H2O 7_5100	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-101.88625467; eV
	25-Apr-2024	/Ag/cluster_calcs/Cs/7_H2O 7_5900	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-102.03180858; eV
	25-Apr-2024	/Ag/cluster_calcs/Cs/7_H2O 7_6100	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-102.26447351; eV
	19-Mar-2026	/Adsorptions/FF FF-Ag-5S	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-282.76231675; eV
	19-Mar-2026	/Adsorptions/FF FF-Ag-4S	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-278.55044709; eV
	19-Mar-2026	/Adsorptions/FF FF-Ag-3S	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-273.82554725; eV
	26-Aug-2024	geom2_nox_w4_HLT_nodisp	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-629.4156093; Eh

Results 72411-72420 of 104259 (Search time: 0.042 seconds).