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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | L8b_S2_NH3_TS_exo_S_trans | Biosca, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G*; lanl2dz | -3203.01254552; Eh | ||||
23-Mar-2018 | L8b_S2_NH3_TS_endo_trans | Biosca, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G*; lanl2dz | -3203.00943820; Eh | ||||
23-Mar-2018 | L8b_S2_NH3_TS_exo_trans | Biosca, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G*; lanl2dz | -3203.01826186; Eh | ||||
23-Mar-2018 | L8b_S2_NH3_TS_endo | Biosca, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31G*; lanl2dz | -3203.01103320; Eh | ||||
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 | L8b_S2_NH3_TS_endo_S_trans | Biosca, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G*; lanl2dz | -3203.01728000; 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_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_exo | Biosca, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G*; lanl2dz | -3758.99872369; Eh |
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