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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/5_H2O 5_8900	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-73.24546191; eV
	25-Apr-2024	/Ag/cluster_calcs/K/5_H2O 5_7700	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-73.17883651; eV
	26-Aug-2024	geom10_nox2_w6_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-1105.60561633; Eh
	26-Aug-2024	geom175_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0162022; Eh
	25-Jun-2024	/Intermediates/Au/100 C3H7NO2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-222.89460688; eV
	25-Jun-2024	/Intermediates/Au/100 C9H7N_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-262.69830414; eV
	18-Jun-2024	/Transition_states/Rh/111 2312-1111+1201	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_c5/Zn_Fe_N_din6_s_c5 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-608.80442485; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_223 disp_223	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61197209; eV
	25-Jun-2024	/Intermediates/Au/100 C8H7N	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-254.09153838; eV

Results 75311-75320 of 104126 (Search time: 0.044 seconds).