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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jul-2024	/M_Fe_N_din6_s_c3_024/Zn_Fe_N_din6_s_c3_024 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-610.19541351; eV
	16-Jul-2024	/M_Fe_N_din6_s_c3_024/Zn_Fe_N_din6_s_c3_024 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-610.19983361; eV
	8-May-2024	/CoMoO4 CoMoO4_surf_del1	Benzidi, Hind	vasp; 5.3.3; 18Dez12 (build Mar 13 2019 16:05:56) complex	Single point	DFT	-	-
	26-Aug-2024	geom284_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9577498; Eh
	26-Aug-2024	geom56_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.5316658; Eh
	26-Aug-2024	geom165_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-840.7818976; Eh
	6-Sep-2024	/PBE/V V02O07-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-3.13221467; Eh
	18-Jun-2024	/Transition_states/Co/0001 2324-2316+0011	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-
	16-Jan-2026	/FG_dataset/amidines/pt/111 pt-38Z9-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-356.94053401; eV
	23-Jul-2025	/TiO2(110)/Oximes/Formaldoxime/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	-	-1115.65686759; eV

Results 76631-76640 of 104126 (Search time: 0.045 seconds).