Browsing by Author Biosca, Maria
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
23-Mar-2018 | L5c_S1_allyl_endo_S | Biosca, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G*; lanl2dz | -3263.20247352; Eh | ||||
23-Mar-2018 | L5c_S1_allyl_exo | Biosca, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G*; lanl2dz | -3263.20008855; Eh | ||||
23-Mar-2018 | L5c_S1_allyl_exo_S | Biosca, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | - | ||||
23-Mar-2018 | L5c_S1_DMM_olefin_endo | Biosca, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G*; lanl2dz | -3758.99774636; Eh | ||||
23-Mar-2018 | L5c_S1_DMM_olefin_endo_S | Biosca, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G*; lanl2dz | -3759.00267606; Eh | ||||
23-Mar-2018 | L5c_S1_DMM_olefin_endo_S_trans | Biosca, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G*; lanl2dz | -3758.99759602; Eh | ||||
23-Mar-2018 | L5c_S1_DMM_olefin_endo_trans | Biosca, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G*; lanl2dz | -3758.99477170; Eh | ||||
23-Mar-2018 | L5c_S1_DMM_olefin_exo | Biosca, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G*; lanl2dz | -3758.99872369; Eh | ||||
23-Mar-2018 | L5c_S1_DMM_olefin_exo_S | Biosca, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | - | ||||
23-Mar-2018 | L5c_S1_DMM_olefin_exo_S_trans | Biosca, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G*; lanl2dz | -3758.99905835; Eh | ||||
23-Mar-2018 | L5c_S1_DMM_olefin_exo_trans | Biosca, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G*; lanl2dz | -3759.00103219; Eh | ||||
23-Mar-2018 | L5c_S1_DMM_TS_endo | Biosca, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G*; lanl2dz | -3758.95966905; Eh | ||||
23-Mar-2018 | L5c_S1_DMM_TS_endo_S | Biosca, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G*; lanl2dz | -3758.96202316; Eh | ||||
23-Mar-2018 | L5c_S1_DMM_TS_endo_S_trans | Biosca, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G*; lanl2dz | -3758.96401182; Eh | ||||
23-Mar-2018 | L5c_S1_DMM_TS_endo_trans | Biosca, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G*; lanl2dz | -3758.96161329; Eh | ||||
23-Mar-2018 | L5c_S1_DMM_TS_exo | Biosca, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G*; lanl2dz | -3758.96184958; Eh | ||||
23-Mar-2018 | L5c_S1_DMM_TS_exo_S | Biosca, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | - | ||||
23-Mar-2018 | L5c_S1_DMM_TS_exo_S_trans | Biosca, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G*; lanl2dz | -3758.95952759; Eh | ||||
23-Mar-2018 | L5c_S1_DMM_TS_exo_trans | Biosca, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G*; lanl2dz | -3758.95720645; Eh | ||||
23-Mar-2018 | L5c_S2_allyl_endo | Biosca, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G*; lanl2dz | -2917.82855234; Eh |