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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Jun-2024	/Transition_states/Rh/111 2101-2001	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Improved Dimer Method	DFT	-	-
	26-Aug-2024	geom2_nox2_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1411.3465342; Eh
	6-Sep-2024	/PBE/Nb Nb24O72-09H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-33.94092967; Eh
	18-Jun-2024	/Transition_states/Rh/111 2424-2324	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Rh/111 2424-2325	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	25-Apr-2024	/Ag/110/K_3_H2O/NEB/CO2+H2O_e_COOH freq	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-110.44323966; eV
	25-Apr-2024	/Ag/110/K_3_H2O/H_ opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-233.87862806; eV
	25-Apr-2024	/Ag/110/K_3_H2O/H_ freq	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-233.87835183; eV
	16-Jul-2024	/M_Fe_N_din6_s_c3_012/Cd_Fe_N_din6_s_c3_012 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-608.78683819; eV
	23-Jul-2025	/TiO2(110)/Imines/Methanimine/top_Obr config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1109.15290648; eV

Results 74761-74770 of 104126 (Search time: 0.045 seconds).