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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_4 T4Syn_Re_Down_Trans_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1858.04325841; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_4 T4Syn_Si_Down_Trans_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1858.05659239; 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 T2_Et3NHBF4_Cis_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1998.80332028; 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 | ||||
7-Apr-2019 | /Catalytic_cycle_4 T4Syn_Si_Down_Cis_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1858.05799025; 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 T4Anti_Re_Down_Cis_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -4622.90409880; 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 T4Syn_Si_Down_Trans_2 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1818.79095131; Eh |
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