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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-May-2024	/Ag/111/N_CH3_4_H2O_3/slab opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-320.77353986; eV
	23-Jul-2025	/TiO2(110)/Imines/Propan-2-imine/top_M5c config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1144.13409681; eV
	26-Aug-2024	geom106_nox2_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1411.3323596; Eh
	26-Aug-2024	geom58_nox_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1087.8451148; Eh
	6-Sep-2024	/PBE/V V07O21-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-9.31090444; Eh
	6-Sep-2024	/PBE/V V08O24-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-10.63364359; Eh
	18-Jun-2024	/Transition_states/Rh/111 2221-2212+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Rh/111 2011-2001+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	1-May-2024	/Ag/111/N_CH3_4_H2O_3/COOH sol_vs37_on	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Geometry optimization	DFT	-	-347.53301239; eV
	1-May-2024	/Ag/111/N_CH3_4_H2O_3/CO opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-335.89992139; eV

Results 76001-76010 of 104126 (Search time: 0.043 seconds).