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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 14-Jul-2015 | radicalP8_1 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-31g* | -196.941584405; Eh | ||||
| 14-Jul-2015 | radicalP9_1 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-31g* | -196.942344476; Eh | ||||
| 14-Jul-2015 | radicalP6_2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-31g* | -157.657317416; Eh | ||||
| 24-Feb-2020 | /SupportingStructures/Profiles/M062X/Adducts I_N_W_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -773.142368894; Eh | ||||
| 24-Feb-2020 | /SupportingStructures/Profiles/M062X/Adducts I_W_W_W_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -712.244483121; Eh | ||||
| 24-Feb-2020 | /SupportingStructures/Profiles/M062X/Adducts I_W_W_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -635.799459011; Eh | ||||
| 24-Feb-2020 | /SupportingStructures/Profiles/M062X/Adducts I_N_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -696.697213463; Eh | ||||
| 22-May-2018 | /1-phenylphospholane_oxide_+_H2SiPh2_in_toluene/Toluene_373K I1_H2SiPh2 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -1559.45529133; Eh | ||||
| 22-May-2018 | /1-phenylphospholane_oxide_+_HSiPh3_in_toluene I1_HSiPh3 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -1790.51529563; Eh | ||||
| 8-Nov-2018 | /water/complexes aq-nh3aucl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1573.028412; Eh |
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- 748 Reaction mechanisms
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- 294 Imine Condensation
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