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Browsing by Author Biosca, Maria

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
23-Mar-2018	L5b_S1_DMM_TS_endo	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G; lanl2dz*	-3758.95479803; Eh
23-Mar-2018	L5b_S1_DMM_TS_endo_S	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31g; lanl2dz*	-3758.96877314; Eh
23-Mar-2018	L5b_S1_DMM_TS_endo_S_trans	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G; lanl2dz*	-3758.95332950; Eh
23-Mar-2018	L5b_S1_DMM_TS_endo_trans	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G; lanl2dz*	-3758.94131128; Eh
23-Mar-2018	L5b_S1_DMM_TS_exo	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G; lanl2dz*	-3758.95893085; Eh
23-Mar-2018	L5b_S1_DMM_TS_exo_S	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G; lanl2dz*	-3758.96341677; Eh
23-Mar-2018	L5b_S1_DMM_TS_exo_trans	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-
23-Mar-2018	L5b_S2_allyl_endo	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G; lanl2dz*	-2917.82696771; Eh
23-Mar-2018	L5b_S2_allyl_endo_S	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G; lanl2dz*	-2917.83487684; Eh
23-Mar-2018	L5b_S2_allyl_exo	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G; lanl2dz*	-2917.83093811; Eh
23-Mar-2018	L5b_S2_allyl_exo_S	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G; lanl2dz*	-2917.83596593; Eh
23-Mar-2018	L5b_S2_NH3_TS_endo	Biosca, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31G; lanl2dz*	-2974.37093754; Eh
23-Mar-2018	L5b_S2_NH3_TS_endo_S	Biosca, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31G; lanl2dz*	-2974.37820616; Eh
23-Mar-2018	L5b_S2_NH3_TS_endo_S_trans	Biosca, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31G; lanl2dz*	-2974.37653251; Eh
23-Mar-2018	L5b_S2_NH3_TS_endo_trans	Biosca, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31G; lanl2dz*	-2974.36953143; Eh
23-Mar-2018	L5b_S2_NH3_TS_exo	Biosca, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31G; lanl2dz*	-2974.37408146; Eh
23-Mar-2018	L5b_S2_NH3_TS_exo_S	Biosca, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31G; lanl2dz*	-2974.37890471; Eh
23-Mar-2018	L5b_S2_NH3_TS_exo_S_trans	Biosca, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31G; lanl2dz*	-2974.37737255; Eh
23-Mar-2018	L5b_S2_NH3_TS_exo_trans	Biosca, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31G; lanl2dz*	-2974.37229749; Eh
23-Mar-2018	L5c_S1_allyl_endo	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G; lanl2dz*	-3263.20184246; Eh

Showing results 21 to 40 of 71 < previous next >