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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2-May-2019 | INT7 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | -2680.40031510; Eh | ||||
| 2-May-2019 | INT8 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | -2680.38929248; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_3 T4Anti_Si_Down_Cis_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -4622.89948361; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_3 T4Syn_Si_Down_Cis_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -4622.88830715; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_2 (3S,3aR)-Furanone | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -767.682290002; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_1 (3R,3aS)-Furanone | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1227.12691191; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_3 I3_Re_Down_Cis_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -4046.95871520; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_3 T4Syn_Re_Down_Trans_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -4622.87138625; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_3 T4Anti_Re_Down_Cis_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -4622.90409880; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_3 T3_Et3NHBF4_Cis_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -4763.64035580; Eh |
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- 748 Reaction mechanisms
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- 684 Homogeneous catalysis
- 529 Copper
- 372 Cross-coupling
- 327 Photocatalysis
- 322 Halides
- 322 Nickel
- 310 C-H activation
- 294 Imine Condensation
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