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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 T4Anti_Re_Down_Trans_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Single point TS | RM062X | - | -4622.89007700; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_2 T4Syn_Si_Up_Cis_2 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1818.80592378; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_2 T4Anti_Si_Down_Trans_2 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1818.79046062; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_2 T4Anti_Re_Up_Trans_2 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1818.79566000; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_3 T4Anti_Si_Down_Trans_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Single point TS | RM062X | - | -4622.88871741; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_1 (3R,3aR)-Furanone | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1227.13080652; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_2 T4Syn_Re_Up_Trans_2 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1818.79932668; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_3 I1_Trans_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -4046.92361524; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_3 I1_Cis_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -4046.92917419; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_3 T1_Trans_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -4046.91417336; Eh |
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- 294 Imine Condensation
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