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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | - | - | ||||
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 |