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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 22-May-2018 | Phenylphospholane_Toluene_373K | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -730.213305205; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes ofenoZrCl5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -2578.56146391; Eh | ||||
| 22-May-2018 | /1-phenylphospholane_oxide_+_H3SiPh_in_toluene I4a_H2HOSiPh | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -1403.70547947; Eh | ||||
| 22-May-2018 | /1-phenylphospholane_oxide_+_H3SiPh_in_toluene I3a_H2HOSiPh | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -1403.69608643; Eh | ||||
| 8-Nov-2018 | /water/complexes aq-ohaucl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1592.4309142; Eh | ||||
| 24-Feb-2020 | /SupportingStructures/Benchmark/wb97xd Benzanaldehyde | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D,P) | -345.486797682; Eh | ||||
| 22-May-2018 | /1-phenylphospholane_oxide_+_H3SiPh_in_toluene T5a_H2HOSiPh | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | - | -1403.69459114; Eh | ||||
| 22-May-2018 | /1-phenylphospholane_oxide_+_H3SiPh_in_toluene T2a_H3SiPh | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | - | -1328.39552282; Eh | ||||
| 22-May-2018 | /1-phenylphospholane_oxide_+_H3SiPh_in_toluene T1a_H3SiPh | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | - | -1328.38089453; Eh | ||||
| 22-May-2018 | /1-phenylphospholane_oxide_+_H3SiPh_in_toluene H3SiPh | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -522.907769730; Eh |
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- 294 Imine Condensation
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