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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_193 disp_193	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.60631464; eV
	26-Aug-2024	geom17_nox2_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1334.9043226; Eh
	26-Aug-2024	geom10_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-687.9101834; Eh
	25-Jun-2024	/Intermediates/Ni/100 C4H10N2_14	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-336.79254608; eV
	6-Sep-2024	/PBE/PMo P00Mo01O04-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-1.75055617; Eh
	25-Jun-2024	/Intermediates/Au/100 C3H6S_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-200.98774746; eV
	18-Jun-2024	/Transition_states/Ru/0001 2601-2501	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-
	25-Apr-2024	/Ag/100/K_3_H2O/NEB/H2O_e_H sol_vs37_on	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Geometry optimization	DFT	-	-230.34041017; eV
	25-Apr-2024	/Ag/111/no_cation/COOH freq	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-117.33041535; eV
	23-Jul-2025	/TiO2(110)/CxHyO2-3/Formic-acid/top_M5c config_2	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1112.25261168; eV

Results 74101-74110 of 104126 (Search time: 0.051 seconds).