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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_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 | ||||
7-Apr-2019 | /Common_species I0 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1767.84974492; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_1 I6Syn_Si_Up_Trans_1VDW_complex | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -2278.28707349; Eh | ||||
7-Apr-2019 | /Common_species Triazolium_tetrafluoroborate | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1475.78812197; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_1 T6Syn_Si_Up_Trans_1 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -2278.27352103; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_2 T4Anti_Si_Down_Cis_2 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM062X | - | -1818.80732693; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_2 T4Syn_Si_Down_Cis_2 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1818.80590724; Eh |
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