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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Aug-2020	/freq/intermediates/Ru/CH2F top	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-314.79691986; eV
	26-Aug-2024	geom7_partial_diimine_w4_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-2646.1775672; Eh
	25-Jun-2024	/Intermediates/Pd/100 C4H10N2_5	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-327.68596262; eV
	30-Sep-2021	/Water/TS_water ch3ash2-nhcho-ts_6311+Gd_ch2cl2_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2446.40322069; Eh
	27-Apr-2020	/Ni_nanoparticle-dens_CO/Ni(211) Ni(211)-co_3_12ML	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-309.97881964; eV
	27-Apr-2020	/Ni_nanoparticle-dens_CO/Ni(211) Ni(211)-co_5_12ML	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-342.84570717; eV
	27-Apr-2020	HCO_on_Pb_of_AuIsland	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only	Geometry optimization	DFT	-	-554.51385530; eV
	27-Apr-2020	CH_on_Pb_of_AuIsland	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only	Geometry optimization	DFT	-	-542.45802703; eV
	6-Aug-2020	/freq/intermediates/Ru/CHCl fcc	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-309.46964641; eV
	19-Mar-2026	/AsMo As01Mo11O39-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-16.05252071; Eh

Results 18691-18700 of 103542 (Search time: 0.013 seconds).