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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 22-May-2018 | /1-phenylphospholane_oxide_+_H2SiPh2_in_toluene/Toluene_373K I3_H2SiPh2 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -1634.75604785; Eh | ||||
| 22-May-2018 | /1-phenylphospholane_oxide_+_H2SiPh2_in_toluene/Dioxane_373K I2_H2SiPh2 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -1559.45456477; Eh | ||||
| 22-May-2018 | /1-phenylphospholane_oxide_+_H2SiPh2_in_toluene/Dioxane_373K I1_H2SiPh2 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -1559.44686263; Eh | ||||
| 22-May-2018 | /1-phenylphospholane_oxide_+_H2SiPh2_in_toluene/Toluene_373K I2_H2SiPh2 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -1559.46289387; Eh | ||||
| 14-Jul-2015 | P8 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g* | -197.624728811; Eh | ||||
| 14-Jul-2015 | P0 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g* | -40.4888420984; Eh | ||||
| 22-May-2018 | /1-phenylphospholane_oxide_+_H2SiPh2_in_toluene/Toluene_373K I5_H2SiPh2 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -1634.76518164; Eh | ||||
| 22-May-2018 | /1-phenylphospholane_oxide_+_H2SiPh2_in_toluene/Toluene_373K T5_H2SiPh2 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | - | -1634.75456893; Eh | ||||
| 22-May-2018 | /1-phenylphospholane_oxide_+_H2SiPh2_in_toluene/Toluene_373K HO2SiPh2 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -904.562132609; Eh | ||||
| 22-May-2018 | /1-phenylphospholane_oxide_+_H2SiPh2_in_toluene/Toluene_373K HHOSiPh2 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -829.259149828; Eh |
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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