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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	/AsMoW As01Mo04W05O31-1H-iso-201661	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-12.71738271; Eh
	19-Mar-2026	/AsMoW As01Mo06W06O40-0H-iso-261297138	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.54545796; Eh
	19-Mar-2026	/AsMoW As01Mo10W01O39-0H-iso-4037912	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.09396726; Eh
	25-Jun-2024	/Intermediates/Au/110 C2H5NO	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-273.17721552; eV
	25-Jun-2024	/Intermediates/Pd/111 C2H4O2_2	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Pt/111 C2H3O2_1	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Ru/0001 HS_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Ru/0001 HN_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Ir/111 CH3O_3	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Ni/111 H_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-

Results 84761-84770 of 104079 (Search time: 0.05 seconds).