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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-Jul-2023	/M_N_SACs/M_sq_C4N0_C5N2/Fe_sq_C4N0_C5N2 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-627.54220694; eV
	31-Jul-2023	/M_N_SACs/M_sq_C4N0_C5N2/Ir_sq_C4N0_C5N2 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-627.14045617; eV
	31-Jul-2023	/M_N_SACs/M_sq_C4N0_C5N2/Fe_sq_C4N0_C5N2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-628.05964319; eV
	31-Jul-2023	/M_N_SACs/M_sq_C4N0_C5N2/Cu_sq_C4N0_C5N2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-622.21122871; eV
	31-Jul-2023	/M_N_SACs/M_sq_C4N0_C5N2/Pd_sq_C4N0_C5N2 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-623.64154741; eV
	7-Mar-2023	/110/nd/substitutional/vacancy adsorbates-on_vac-hno-n	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-583.89967336; eV
	7-Mar-2023	/110/nd/substitutional/adsorbates on_mn-n2o-n-hse_sp	Geiger, Julian	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only	N/A	DFT	-	-697.60708449; eV
	7-Mar-2023	/110/nd/substitutional/adsorbates on_ce-hno-n-hse_sp	Geiger, Julian	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only	N/A	DFT	-	-693.00217635; eV
	7-Mar-2023	/110/nd/substitutional/vacancy vacancy	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-566.90914210; eV
	26-Aug-2024	geom45_nox_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-705.6466894; Eh

Results 49561-49570 of 104124 (Search time: 0.032 seconds).