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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	21-Apr-2026	/cycle/DMF R-Br	Jesus, Jover; Heras Domingo, Javier	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-531.703700540; Eh
	21-Apr-2026	/cycle/DMF LSN	Jesus, Jover; Heras Domingo, Javier	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1608.58223070; Eh
	21-Apr-2026	/cycle/DMF CC	Jesus, Jover; Heras Domingo, Javier	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1608.55985673; Eh
	21-Apr-2026	/cycle/DMF/large_basis R-Br	Jesus, Jover; Heras Domingo, Javier	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	GEN	-3092.725206; Eh
	21-Apr-2026	/cycle/DMF/large_basis XAT	Jesus, Jover; Heras Domingo, Javier	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	UB3LYP	GEN	-5613.1401709; Eh
	21-Apr-2026	/cycle/DMF I4	Jesus, Jover; Heras Domingo, Javier	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1076.88227896; Eh
	21-Apr-2026	/cycle/DMF SN	Jesus, Jover; Heras Domingo, Javier	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1608.57686203; Eh
	21-Apr-2026	/cycle/DMF/large_basis I4	Jesus, Jover; Heras Domingo, Javier	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	GEN	-2520.4427454; Eh
	21-Apr-2026	/cycle/DMF XAT	Jesus, Jover; Heras Domingo, Javier	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UB3LYP	GEN	-1608.50508469; Eh
	12-Nov-2025	MECP-5b_Confirmation	Hölter, Niklas	Orca; 5.0.3; RELEASE	Single point; Single point	DFT	def2-TZVP; def2/J; CPCM(Toluene)	-1323.39167856; -1323.39085517; Eh; Eh

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