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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Feb-2020	/PaperStructures/Solvation/b3lyp/solution NButylamine	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-213.904198497; Eh
	24-Feb-2020	/PaperStructures/Solvation/b3lyp/vacuum TS2NW	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ	-849.9664305; Eh
	24-Feb-2020	/PaperStructures/Solvation/b3lyp/vacuum TS2N	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ	-773.4725162; Eh
	24-Feb-2020	/PaperStructures/Solvation/b3lyp/vacuum TS2WW	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ	-712.5390967; Eh
	24-Feb-2020	/PaperStructures/Solvation/b3lyp/vacuum TS2W	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ	-636.0293841; Eh
	24-Feb-2020	/PaperStructures/Solvation/b3lyp/solution Water	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-76.4666514750; Eh
	24-Feb-2020	/PaperStructures/Solvation/b3lyp/vacuum TS2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ	-559.5340631; Eh
	24-Feb-2020	/PaperStructures/Solvation/b3lyp/solution Hemiaminal	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-559.630034705; Eh
	24-Feb-2020	/PaperStructures/Solvation/b3lyp/solution Imine	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-483.158752526; Eh
	24-Feb-2020	/PaperStructures/Solvation/dlpno/solution TS2NW	Pérez-Soto, Raúl	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	cc-pVTZ; AutoAux	-844.38279152; Eh

Results 811-820 of 12842 (Search time: 0.004 seconds).