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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2020	Fe(NCS)(SBPy3)-quintet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D) GENECP	-1663.21738438; Eh
	16-Oct-2020	/Au_Cp XIa	Armengol i Relats, Helena	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-
	19-Mar-2026	/VW V00W03O11-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-4.89994959; Eh
	28-May-2022	/CuAg Cu(100)-3x3-OCHCH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-161.91452761; eV
	28-May-2022	/CuAg Cu(100)-3x3-COCO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-157.48440507; eV
	30-Sep-2021	/DCM/TS_DCM ch3sch2ch3-cl-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-977.731010555; Eh
	14-Oct-2020	cu-bulk-17e	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-3.76290194; eV
	9-Oct-2020	Ni1-In2O3-i02-red	García Muelas, Rodrigo	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1106.71184829; eV
	9-Oct-2020	Ni1-In2O3-i20	García Muelas, Rodrigo	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1123.13034367; eV
	16-Jan-2026	/FG_dataset/metal_surfaces Pd(111)	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-

Results 26581-26590 of 103529 (Search time: 0.032 seconds).