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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_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_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_exo | Biosca, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31G*; lanl2dz | -2974.37408146; 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 | 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_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 | 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_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_endo_trans | Biosca, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G*; lanl2dz | -3131.60614250; Eh |
Results 11-20 of 37 (Search time: 0.001 seconds).