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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/vacuum/complexes piridinacunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-614.873752859; Eh
	9-Nov-2018	/vacuum/complexes piridinaauph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-727.069273105; Eh
	9-Nov-2018	/noDisp/complexes sin-ohpdph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-546.9667951; Eh
	9-Nov-2018	/vacuum/complexes piridinacro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-561.037525768; Eh
	9-Nov-2018	/vacuum/complexes piridinaconh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-676.081657316; Eh
	9-Nov-2018	/noDisp/complexes sin-ohcro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-388.650568; Eh
	9-Nov-2018	/vacuum/complexes piridinaalcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-1871.59310753; Eh
	12-Feb-2019	sa-NiFe-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-261.50710386; eV
	3-Oct-2019	water_sp2_ts_pdpme3_s_cis	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3392.14479477; Eh
	9-Nov-2018	/noDisp/complexes sin-nhccunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-592.7661091; Eh

Results 15361-15370 of 104583 (Search time: 0.012 seconds).