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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-2025	/funcionais/m06/Cl2 opt_se-met_2Cl	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization Minimum	DFT	6-311+g(d)	-3401.30280751; Eh
	8-Aug-2025	Complex_DABCO	Ballester, Pablo	TURBOMOLE; 7	Geometry optimization	DFT	def2-SVP	-5151.430752756; Eh
	8-Aug-2025	TS	Ballester, Pablo	TURBOMOLE; 7	Geometry optimization TS	DFT	def-SV(P)	-4139.275243503; Eh
	16-Jan-2026	/FG_dataset/group3N/ni/111 ni-27N2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-304.09740223; eV
	16-Jan-2026	/FG_dataset/group3N/ni/111 ni-37N1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-313.01413192; eV
	16-Jan-2026	/FG_dataset/group3N/ni/111 ni-27N1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-304.42620103; eV
	16-Jan-2026	/FG_dataset/aromatics/rh/111 rh-5601-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-402.01766056; eV
	16-Jan-2026	/FG_dataset/aromatics/rh/111 rh-6601-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-410.72478577; eV
	16-Jan-2026	/FG_dataset/aromatics/rh/111 rh-5601-b	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-402.02293370; eV
	26-Aug-2025	/funcionais/lpno/sp_lpno_geomb3lyp/OH_SH opt_se-met_OH-SH	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Single point	-	aug-cc-pVTZ; cc-pVTZ/C	-2952.68063518; Eh

Results 85761-85770 of 104079 (Search time: 0.058 seconds).