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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_transS | Biosca, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G*; lanl2dz | -3131.60992830; 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 | 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 | 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 | L8b_S2_NH3_TS_endo_S | Biosca, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31G*; lanl2dz | -3203.01914703; Eh | ||||
23-Mar-2018 | L8b_S2_NH3_TS_exo_S | Biosca, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31G*; lanl2dz | -3203.02007890; Eh |
Results 21-30 of 37 (Search time: 0.001 seconds).