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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_631dp TS2N	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31+G(D,P)	-773.286673374; Eh
	24-Feb-2020	/PaperStructures/Solvation/b3lyp/solution TS2WW	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	CC-PVTZ	-712.566653188; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631dp TS2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31+G(D,P)	-559.415969832; 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	/SupportingStructures/Benchmark/dlpno_ccpVTZ TS2NW	Pérez-Soto, Raúl	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	cc-pVTZ; AutoAux	-844.37876816; Eh
	24-Feb-2020	/PaperStructures/Minima Hemiaminal	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-559.630034705; Eh
	24-Feb-2020	/PaperStructures/Minima NButylamine	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-213.904198497; Eh
	24-Feb-2020	/SupportingStructures/Profiles/M062X/Adducts I_N_W_M062X	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	CC-PVTZ	-773.142368894; Eh
	24-Feb-2020	/SupportingStructures/Profiles/M062X/Adducts N_W_W_M062X	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	CC-PVTZ	-366.666483907; Eh
	24-Feb-2020	/SupportingStructures/Profiles/M062X/Minima Benzaldehyde_M062X	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	CC-PVTZ	-345.562788334; Eh

Results 26411-26420 of 26440 (Search time: 0.024 seconds).