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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_1 (3S,3aR)-Furanone | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1227.12691067; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_2 (3R,3aR)-Furanone | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1227.13080652; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_3 T4Syn_Re_Down_Cis_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Single point TS | RM062X | - | -4622.89890072; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_3 2-PhenylTropone | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -575.932614077; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_1 I2I_Et3NHBF4_Cis_1 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -2190.36242457; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_1 I2_Et3NHBF4_Cis_1 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -2190.36657465; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_1 I1_Et3NHBF4_Cis_1 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -2190.36122252; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_2 T4Syn_Si_Down_Trans_2 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1818.79095131; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_2 T4Anti_Si_Up_Trans_2 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1818.79132280; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_1 T2_Et3NHBF4_Cis_1 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM062X | - | -2190.34220850; Eh |
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- 294 Imine Condensation
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