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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Apr-2024	/Ag/cluster_calcs/K/6_H2O 6_7600	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-87.80158714; eV
	26-Aug-2024	geom5_partial_diimine_w4_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-2646.16540439; Eh
	26-Aug-2024	geom2_nox3_w5_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-1352.66495348; Eh
	25-Jun-2024	/Intermediates/Au/100 C4H9NO2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-239.64486879; eV
	26-Aug-2024	geom175_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-535.0219096; Eh
	6-Sep-2024	/PBE/Ta Ta04O12-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-5.64185413; Eh
	18-Jun-2024	/Transition_states/Rh/111 2401-1301+1101	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	25-Apr-2024	/Ag/cluster_calcs/K/6_H2O 6_4500	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-87.52975980; eV
	25-Apr-2024	/Ag/cluster_calcs/K/5_H2O 5_7900	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-73.20567678; eV
	23-Jul-2025	/TiO2(110)/Imines/Ethanimine/top_Obr config_2	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1126.14638877; eV

Results 71291-71300 of 104445 (Search time: 0.042 seconds).