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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Mar-2026	/W W01O06-6H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-2.84818052; Eh
	26-Mar-2024	/redCO2 Ag(111)-(3x3)-BMIM-CO2CF3-BMIM-CO2+H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-303.95601303; eV
	25-Jun-2024	/Intermediates/Pd/100 C3H6O2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-300.67739447; eV
	25-Jun-2024	/Intermediates/Pd/100 C4H10S_4	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-316.11324641; eV
	25-Jun-2024	/Intermediates/Co/10m10 HN	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	23-Jul-2025	/TiO2(110)/Amines/Propan-2-amine/hollow_M5c-Obr config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1152.23209411; eV
	16-Jul-2024	/M_Fe_C_din6_s_c6/Zn_Fe_C_din6_s_c6 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-607.73531893; eV
	16-Jul-2024	/M_Fe_C_din6_s_c6/Zn_Fe_C_din6_s_c6 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-607.76124060; eV
	16-Jul-2024	/M_Fe_C_din6_s_c6/Zn_Fe_C_din6_s_c6 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-607.73666260; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_174 disp_174	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61204603; eV

Results 53821-53830 of 104126 (Search time: 0.032 seconds).