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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom49_nox2_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1105.5780718; Eh
	26-Aug-2024	geom144_nox_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-705.6382487; Eh
	25-Jun-2024	/Intermediates/Pt/110 C4H8_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-480.59521501; eV
	25-Jun-2024	/Intermediates/Cu/111 C2H2O_2	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	19-Mar-2026	/AsW As01W03O13-0H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-5.33136976; Eh
	17-Feb-2023	/M_P_din6_as_c4_2346/Ni_P_din6_as_c4_2346 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-616.51344102; eV
	17-Feb-2023	/M_P_din6_as_c4_2346/Co_P_din6_as_c4_2346 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-617.48144049; eV
	17-Feb-2023	/M_P_din6_as_c4_2346/Fe_P_din6_as_c4_2346 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-618.56323730; eV
	17-Feb-2023	/M_P_din6_as_c4_2346/Os_P_din6_as_c4_2346 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-621.24309675; eV
	17-Feb-2023	/M_P_din6_as_c4_2346/Cd_P_din6_as_c4_2346 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-611.70894864; eV

Results 44941-44950 of 103542 (Search time: 0.029 seconds).