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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Jul-2015	radicalP7_4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-31g*	-236.227224428; Eh
	14-Jul-2015	radicalP4_2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-31g*	-196.939996404; Eh
	21-Jun-2018	/THF_solvent/Clusters_THF Cluster-6_THF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(d)	-1394.34265603; Eh
	21-Jun-2018	/THF_solvent/Clusters_THF Cluster-5_THF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(d)	-1161.94560096; Eh
	21-Jun-2018	/THF_solvent 4b-ani_THF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	SDD; 6-31G(d)	-822.204516291; Eh
	21-Jun-2018	/THF_solvent 4a_dimer_THF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	SDD; 6-31G(d)	-3193.24057977; Eh
	21-Jun-2018	/THF_solvent Bc-Ligand_THF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-31G(d)	-1112.00383035; Eh
	21-Jun-2018	/THF_solvent 4b-ionpair_THF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	SDD; 6-31G(d)	-3425.62699103; Eh
	21-Jun-2018	/THF_solvent 4b-cat-V_THF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	SDD; 6-31G(d)	-1723.68709056; Eh
	8-Nov-2018	/water/complexes aq-hincl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-922.9908337; Eh

Results 1781-1790 of 12842 (Search time: 0.004 seconds).