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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 7-Apr-2019 | /Catalytic_cycle_3 (3R,3aR)-Furanone | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -3571.77938924; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_3 (3S,3aS)-Furanone | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -3571.77937200; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_4 stransECrotonaldehyde | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -230.951968621; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_4 scisECrotonaldehyde_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -230.949969665; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_4 T_scis_strans_Crot | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -230.937033342; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_4 T1_Cis_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1282.08706201; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_4 I3_Si_Up_Trans_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1282.12183137; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_4 T4Anti_Si_Up_Trans_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1858.05564517; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_4 T4Syn_Si_Up_Trans_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1858.04721738; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_4 T4Syn_Si_Up_Cis_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM062X | - | -1858.07168128; Eh |
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- 748 Reaction mechanisms
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- 684 Homogeneous catalysis
- 529 Copper
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- 327 Photocatalysis
- 322 Halides
- 322 Nickel
- 310 C-H activation
- 294 Imine Condensation
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