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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631d Benzanaldehyde	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D)	-345.610674854; Eh
	24-Feb-2020	/PaperStructures/Solvation/dlpno/solution TS2WW	Pérez-Soto, Raúl	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	cc-pVTZ; AutoAux	-708.04932270; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631d Hemiaminal	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D)	-559.442216123; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631d NButylamine	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D)	-213.827373475; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631d Water	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D)	-76.4313487658; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631d Imine	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D)	-483.005008892; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631d TS2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31+G(D)	-559.385251153; Eh
	8-Nov-2018	/water/complexes aq-sime3conh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-837.7942772; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631d TS2W	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31+G(D)	-635.849715249; Eh
	9-Nov-2018	/vacuum/complexes omek	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-143.464011196; Eh

Results 821-830 of 12842 (Search time: 0.003 seconds).