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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/noDisp/complexes sin-piridinafecl3-	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1753.1041296; Eh
	9-Nov-2018	/vacuum/complexes omepdph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-586.273723911; Eh
	9-Nov-2018	/vacuum/complexes omepdhph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-929.974812825; Eh
	30-Sep-2021	/Water/TS_water ch3f-och2ch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-294.372399117; Eh
	9-Nov-2018	/vacuum/complexes omeoso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-431.172998910; Eh
	24-Feb-2020	/PaperStructures/Solvation/dlpno/vacuum Benzaldehyde	Pérez-Soto, Raúl	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	cc-pVTZ; AutoAux	-343.54771577; Eh
	11-Apr-2021	/Diels_Alder add-ma9-ma-mixm	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-958.443257240; Eh
	24-Feb-2020	/PaperStructures/Solvation/b3lyp/solution TS2W	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	CC-PVTZ	-636.067008258; Eh
	24-Feb-2020	/PaperStructures/Solvation/b3lyp/solution TS2N	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	CC-PVTZ	-773.501454343; Eh
	24-Feb-2020	/PaperStructures/Solvation/b3lyp/solution TS2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	CC-PVTZ	-559.563968031; Eh

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