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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_Si_Down_Trans_2 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1818.79095131; 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 T4Syn_Si_Up_Trans_2 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1818.78365638; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_2 Tropone | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -345.134509920; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_3 (3R,3aR)-Furanone | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -3571.77938924; 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_3 (3S,3aS)-Furanone | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -3571.77937200; 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_3 I1_Cis_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -4046.92917419; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_3 I1_Et3NHBF4_Cis_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -4763.65482005; 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 I2_Cis_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -4046.95410005; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_3 I2_Et3NHBF4_Cis_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -4763.65979202; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_3 I2I_Et3NHBF4_Cis_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -4763.65545429; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_3 I3_Et3NHBF4_Cis_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -4763.66090623; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_3 I3_Re_Down_Cis_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -4046.95871520; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_3 I3_Re_Down_Trans_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -4046.95336487; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_3 I3_Re_Up_Cis_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -4046.96020655; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_3 I3_Re_Up_Trans_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -4046.95481147; Eh |