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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jul-2025	/TiO2(110)/Imines/Propan-2-imine/hollow_M5c-Obr config_2	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1144.04928821; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0124/Fe_Fe_N_din6_s_c4_0124 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-615.65719311; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0124/Fe_Fe_N_din6_s_c4_0124 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-615.54854930; eV
	26-Aug-2024	geom16_nox2_w4_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-952.6944437; Eh
	26-Aug-2024	geom106_nox_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-705.6458815; Eh
	26-Aug-2024	geom58_nox_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-782.0851339; Eh
	26-Aug-2024	geom28_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-535.0290459; Eh
	18-Jun-2024	/Transition_states/Co/0001 2422-2414+0011	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-
	6-Sep-2024	/PBE/Nb H2O	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-
	1-May-2024	/Ag/111/N_CH3_4_H2O_3/NEB/H2O_e_H freq	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-323.04876504; eV

Results 75991-76000 of 104126 (Search time: 0.046 seconds).