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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_1 I3_Re_Down_Trans_1 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1473.66018515; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_1 I3_Re_Up_Trans_1 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1473.66026869; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_1 I3Anti_Si_Up_Trans_1VDW_complex | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -2278.25452910; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_1 I4Anti_Si_Up_Trans_1 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -2278.26558687; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_1 I3_Si_Up_Trans_1 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1473.65646272; 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 (3R,3aR)-Furanone | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -3571.77938924; 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_4 stransECrotonaldehyde | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -230.951968621; Eh |
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- 95 Gaussian