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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-Aug-2018	Cu(110)-S-CO	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-124.35733133; eV
	12-Feb-2019	sa-OsZn-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-516.17587722; eV
	23-Jul-2018	/1butene/Pd/100/8H C4H10T	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-293.77331649; eV
	1-Oct-2019	/TS GuestSlab	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-181.07541383; eV
	9-Nov-2018	/noDisp/complexes sin-pcl3feco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2299.3063394; Eh
	12-Apr-2021	TS_RB1_freq	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	UB3LYP	DEF2SVP	-10672.0491569; Eh
	4-Jan-2022	/Isomerization/opt TS1_iso	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31G(D) LANL2DZ GENECP	-2754.59110414; Eh
	9-Nov-2018	/noDisp/complexes sin-pcl3fecl3-bai	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-3226.8066377; Eh
	30-Oct-2018	a1_OOH1	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft	-198660.250974; eV
	30-Oct-2018	a1_OH1	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft	-197792.552328; eV

Results 27111-27120 of 104508 (Search time: 0.016 seconds).