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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 I6Anti_Si_Up_Trans_1VDW_complex | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -2278.29056926; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_1 I3Syn_Si_Up_Trans_1VDW_complex | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -2278.25264802; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_1 I5Syn_Si_Up_Trans_1 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -2278.28019625; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_1 I3_Re_Down_Cis_1 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1473.66489507; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_1 I1_Trans_1 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1473.63104135; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_1 I2_Cis_1 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1473.66082930; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_1 I1_Cis_1 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1473.63619058; Eh |
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