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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	2,6-diisopropylphenylthioether_S2_NH3_TS_endo	Biosca, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31G; lanl2dz*	-3131.60902533; Eh
23-Mar-2018	2_6-diisopropylphenylthioether_S2_NH3_TS_endo_S	Biosca, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31G; lanl2dz*	-3131.62211282; Eh
23-Mar-2018	2_6-diisopropylphenylthioether_S2_NH3_TS_endo_S_trans	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G; lanl2dz*	-3131.62015342; Eh
23-Mar-2018	2_6-diisopropylphenylthioether_S2_NH3_TS_endo_trans	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G; lanl2dz*	-3131.60614250; Eh
23-Mar-2018	2_6-diisopropylphenylthioether_S2_NH3_TS_exo	Biosca, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31G; lanl2dz*	-3131.61202681; Eh
23-Mar-2018	2_6-diisopropylphenylthioether_S2_NH3_TS_exo_S	Biosca, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31G; lanl2dz*	-3131.62136134; Eh
23-Mar-2018	2_6-diisopropylphenylthioether_S2_NH3_TS_exo_S_transS	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G; lanl2dz*	-3131.61990793; Eh
23-Mar-2018	2_6-diisopropylphenylthioether_S2_NH3_TS_exo_transS	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G; lanl2dz*	-3131.60992830; Eh
23-Mar-2018	L5b_S1_allyl_endo	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G; lanl2dz*	-3263.40601080; Eh
23-Mar-2018	L5b_S1_allyl_endo_S	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G; lanl2dz*	-3263.20650181; Eh
23-Mar-2018	L5b_S1_allyl_exo	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G; lanl2dz*	-3263.19797366; Eh
23-Mar-2018	L5b_S1_allyl_exo_S	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G; lanl2dz*	-3263.20573294; Eh
23-Mar-2018	L5b_S1_DMM_olefin_endo	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G; lanl2dz*	-3758.99052840; Eh
23-Mar-2018	L5b_S1_DMM_olefin_endo_S	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G; lanl2dz*	-3759.00816368; Eh
23-Mar-2018	L5b_S1_DMM_olefin_endo_S_trans	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G; lanl2dz*	-3758.98947750; Eh
23-Mar-2018	L5b_S1_DMM_olefin_endo_trans	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G; lanl2dz*	-3758.98758069; Eh
23-Mar-2018	L5b_S1_DMM_olefin_exo	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G; lanl2dz*	-3758.99426844; Eh
23-Mar-2018	L5b_S1_DMM_olefin_exo_S	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G; lanl2dz*	-3758.99541755; Eh
23-Mar-2018	L5b_S1_DMM_olefin_exo_S_trans	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-
23-Mar-2018	L5b_S1_DMM_olefin_exo_trans	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-

Showing results 1 to 20 of 71 next >