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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 30-Apr-2019 | Br_c5 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G** | -25424.1430625; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_3 T4Anti_Si_Up_Cis_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -4622.89325543; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_3 T4Syn_Si_Up_Cis_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -4622.90233118; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_3 (3R,3aS)-Furanone | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -3571.77240700; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_3 (3S,3aR)-Furanone | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -3571.77240703; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_4 I3_Si_Down_Cis_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1282.13027703; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_4 I3_Et3NHBF4_Cis_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1998.83108301; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_4 I3_Si_Up_Cis_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1282.12744898; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_4 T3_Et3NHBF4_Cis_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1998.79983013; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_4 T4Anti_Si_Down_Cis_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1858.06597814; Eh |
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- 294 Imine Condensation
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