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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Nov-2024	/fe_n4c0_o2/fe_n4c0_is/fe_n4c0_is_N4/dos dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-650.67928965; eV
	6-Sep-2024	/B3LYP/Nb Nb01O03-2H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	16-Jan-2026	/FG_dataset/aromatics/os/0001 os-55N1-b	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-591.97119725; eV
	21-Jan-2025	azido(ethyl)_pyridine-N-oxide	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def-SV(P)	-565.3233968004; Eh
	21-Jan-2025	OI_Homocomplex_5	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def-SV(P)	-6611.769039889; Eh
	13-Dec-2024	/CN_vs_strain Cu100-4AD_strain-COCH2	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	13-Dec-2024	/CN_vs_strain Cu100-4AD_strain-OCHCH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	13-Dec-2024	/CN_vs_strain Cu211_strain-COCH2	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	13-Dec-2024	/CH4 Cu111-OCHCH_is	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	13-Dec-2024	/CN_vs_strain Cu211_strain	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-

Results 82121-82130 of 104124 (Search time: 0.047 seconds).