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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 Imine	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D,P)	-483.026040794; 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	/SupportingStructures/Benchmark/b3lyp_631dp TS2W	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31+G(D,P)	-635.892122341; Eh
	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	/SupportingStructures/Benchmark/b3lyp_631dp TS2NW	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31+G(D,P)	-849.758235413; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631dp_PCM Benzanaldehyde	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D,P)	-345.612338620; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631dp TS2WW	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31+G(D,P)	-712.359752418; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631dp_PCM NButylamine	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D,P)	-213.840032325; Eh
	8-Nov-2018	/water/complexes aq-scnhgi2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-667.7283564; Eh
	9-Nov-2018	/vacuum/complexes omefecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1159.56288030; Eh

Results 851-860 of 12842 (Search time: 0.004 seconds).